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Gummiferaoside E

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Oleanane-Type Saponin

Canonical Smiles	OCC1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4OC(C)[C@H]([C@@H](C4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4OC(C)[C@H]([C@@H](C4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4OC(C)[C@H]([C@@H](C4O)O)O)(C=C)C)/C)(C=C)C)/C)(C=C)C)/CO)C(CC3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H]([C@@H](C3O[C@@H]3OC[C@H]([C@@H](C3O)O)O)O)O)[C@H]([C@@H](C2O)O)O)(C)C)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1O[C@H]([C@H](C1O)O)CO
InChI	InChI=1S/C118H186O55/c1-21-112(15,171-104-86(143)75(132)68(125)50(6)153-104)34-24-27-48(4)96(147)164-90-52(8)156-105(87(144)80(90)137)172-113(16,22-2)35-25-28-49(5)97(148)165-91-53(9)157-106(88(145)81(91)138)173-114(17,23-3)36-26-29-55(42-119)98(149)162-67-41-118(109(150)170-108-95(79(136)72(129)60(44-121)160-108)169-103-89(146)93(167-102-85(142)76(133)71(128)59(43-120)158-102)92(54(10)155-103)166-101-83(140)73(130)61(45-122)159-101)57(39-110(67,11)12)56-30-31-64-115(18)37-33-66(111(13,14)63(115)32-38-116(64,19)117(56,20)40-65(118)124)163-100-84(141)77(134)74(131)62(161-100)47-152-107-94(78(135)69(126)51(7)154-107)168-99-82(139)70(127)58(123)46-151-99/h21-23,27-30,50-54,57-95,99-108,119-146H,1-3,24-26,31-47H2,4-20H3/b48-27+,49-28+,55-29+/t50?,51?,52?,53?,54?,57?,58-,59?,60?,61+,62?,63?,64?,65-,66+,67+,68-,69+,70+,71-,72-,73-,74-,75+,76+,77+,78+,79+,80-,81-,82?,83?,84?,85?,86?,87?,88?,89?,90-,91-,92+,93-,94?,95?,99+,100+,101+,102+,103+,104+,105+,106+,107-,108+,112-,113-,114-,115+,116-,117-,118-/m1/s1
InChIKey	LHEFRZMIXGHHBY-CSZZFJSZSA-N
Formula	C₁₁₈H₁₈₆O₅₅
HBA	55
HBD	28
MW	2484.73
Rotatable Bonds	43
TPSA	847.01
LogP	-5.12
Number Rings	15
Number Aromatic Rings	0
Heavy Atom Count	173
Formal Charge	0
Fraction CSP3	0.85
Exact Mass	2483.18
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia gummifera	Mimosaceae	Plantae	1561840

Showing of synonyms

Simo LM, Noté OP, et al. (2017). New Cytotoxic Triterpenoid Saponins from the Roots of Albizia gummifera (J.F.Gmel.) C.A.Sm. Chem Biodivers. 2017,14(10). [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(CC7)C=6C(C78C(=O)OC(OCCC9)C9OC(C1)OCC(OC2CCCO2)C1OC1CCCCO1)CCC(C8)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 10

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(CC7)C=6C(C78C(=O)OC(OCCC9)C9OC(OCC1)CC1OC1CCCCO1)CCC(C8)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 9

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6)C=5C(C67C(=O)OC(OCCC8)C8OC(C9)OCC(OC1CCCO1)C9OC1CCCCO1)CCC(C7)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 9

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(CC7)C=6C(C78C(=O)OC(OCCC9)C9OC(OC1)CCC1OC1CCCO1)CCC(C8)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 9

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(C6)OCC(OC7CCCO7)C6OC8CCCCO8)C=9C(CC4)C1C(CC9)C2C(CC1)CC(CC2)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 9

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6)C=5C(C67C(=O)OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1)CCC(C7)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(CC7)C=6C(C78C(=O)OC(OCCC9)C9OC1CCCCO1)CCC(C8)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6)C=5C(C67C(=O)OC(OCCC8)C8OC(OC9)CCC9OC1CCCO1)CCC(C7)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(C=7C(CC6)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1)CCC(C5)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(OCC6)CC6OC7CCCCO7)C=8C(CC4)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(OC6)CCC6OC7CCCO7)C=8C(CC4)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(C6)OCC(OC7CCCO7)C6OC8CCCCO8)C=9C(CC4)C1C(CC9)C2C(CC1)CC(CC2)OC(O1)CCCC1COC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCC(C5)OC(=O)C=CCCCOC7CCCCO7)C=8C(CC6)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6)C=5C(C67C(=O)OC(OCCC8)C8OC9CCCCO9)CCC(C7)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(CC7)C=6C(C78C(=O)OC9CCCCO9)CCC(C8)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9)CCC(C4)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(C=7C(CC6)C8C(CC7)C9C(CC8)CCCC9)CCC(C5)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9)CCC(C4)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC6CCCCO6)C=7C(CC4)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(OCC6)CC6OC7CCCCO7)C=8C(CC4)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(OC6)CCC6OC7CCCO7)C=8C(CC4)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(C=7C(CC6)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1)CCC(C5)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCC(C5)OC(=O)C=CCCCOC7CCCCO7)C=8C(CC6)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(CC6)C=5C(C67C(=O)OC8CCCCO8)CCC(C7)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CCCC8)CCC(C4)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(C56C(=O)OC(OCCC7)C7OC8CCCCO8)CCC(C6)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCC(C8)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CCCC8)CCC(C4)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC5CCCCO5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC6CCCCO6)C=7C(CC4)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9)CCC(C4)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(C=7C(CC6)C8C(CC7)C9C(CC8)CCCC9)CCC(C5)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9)CCC(C4)OC(=O)C=CCCCOC(OC1)CCC1OC(=O)C=CCCCOC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CC(CC6)OC7CCCCO7)C24C(=O)OC(OCCC8)C8OC(C9)OCC(OC1CCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(C=5C(CC4)C6C(CC5)C7C(CC6)CCCC7)CCC(C3)OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(C56C(=O)OC7CCCCO7)CCC(C6)OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCC(C7)OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC5CCCCO5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CCCC8)CCC(C4)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(C56C(=O)OC(OCCC7)C7OC8CCCCO8)CCC(C6)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(C=6C(CC5)C7C(CC6)C8C(CC7)CCCC8)CCC(C4)OC(=O)C=CCCCOC(OC9)CCC9OC(=O)C=CCCCOC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CC(CC6)OC7CCCCO7)C24C(=O)OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(C8)OCC(OC9CCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CC(CC6)OC7CCCCO7)C24C(=O)OC(OCCC8)C8OC(OC9)CCC9OC1CCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(C45C(=O)OC6CCCCO6)CCC(C5)OC(=O)C=CCCCOC(OC7)CCC7OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(C=45)CCC6C5CCC(C6)OC(=O)C=CCCCOC(OC7)CCC7OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(C=5C(CC4)C6C(CC5)C7C(CC6)CCCC7)CCC(C3)OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(C56C(=O)OC7CCCCO7)CCC(C6)OC(=O)C=CCCCOC(OC8)CCC8OC(=O)C=CCCCOC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC4C3CCC(C4=5)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC5CCCCO5)C=6C(CC3)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OC8)CCC8OC9CCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(C7)OCC(OC8CCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCC(C5)OC(=O)C=CCCCOC(OC6)CCC6OC(=O)C=CCCCOC(OC7)CCC7OC(=O)C=CCCCOC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(C45C(=O)OC6CCCCO6)CCC(C5)OC(=O)C=CCCCOC(OC7)CCC7OC(=O)C=CCCCOC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(C=45)CCC6C5CCC(C6)OC(=O)C=CCCCOC(OC7)CCC7OC(=O)C=CCCCOC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OCC3CCCC(O3)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCO8

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(C=34)CCC5C4CCC(C5)OC(=O)C=CCCCOC(OC6)CCC6OC(=O)C=CCCCOC7CCCCO7

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC4CCCCO4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC3CCCOC3

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1COC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC(COCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC3C2CCC(C3=4)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: C1OCCCC1OC(=O)C=CCCCOC2CCCCO2

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 2484.73 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 2484.73 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 2484.73 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 2484.73 g/mol

Anticancer

Absorption

Caco-2 (logPapp): -
Human Oral Bioavailability 20%: -
Human Intestinal Absorption: -
Madin-Darby Canine Kidney: -
Human Oral Bioavailability 50%: -
P-Glycoprotein Inhibitor: -
P-Glycoprotein Substrate: -
Skin Permeability: -

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: -
Fraction Unbound (Human): -
Plasma Protein Binding: -
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: -
CYP 1A2 Inhibitor: -
CYP 1A2 Substrate: -
CYP 2C19 Inhibitor: -
CYP 2C19 Substrate: -
CYP 2C9 Inhibitor: -
CYP 2C9 Substrate: -
CYP 2D6 Inhibitor: -
CYP 2D6 Substrate: -
CYP 3A4 Inhibitor: -
CYP 3A4 Substrate: -
OATP1B1: -
OATP1B3: -

Excretion

Clearance: -
Organic Cation Transporter 2: -
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: -
Avian: -
Bee: -
Bioconcentration Factor: -
Biodegradation: -
Carcinogenesis: -
Crustacean: -
Liver Injury I (DILI): -
Eye Corrosion: -
Eye Irritation: -
Maximum Tolerated Dose: -
Liver Injury II: -
hERG Blockers: -
Daphnia Maga: -
Micronucleos: -
NR-AhR: -
NR-AR: -
NR-AR-LBD: -
NR-Aromatase: -
NR-ER: -
NR-ER-LBD: -
NR-GR: -
NR-PPAR-gamma: -
NR-TR: -
T. Pyriformis: -
Rat (Acute): -
Rat (Chronic Oral): -
Fathead Minnow: -
Respiratory Disease: -
Skin Sensitisation: -
SR-ARE: -
SR-ATAD5: -
SR-HSE: -
SR-MMP: -
SR-p53: -

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

No predicted protein targets found for this compound.

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