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Julibroside J

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Terpenoid

Canonical Smiles	OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO
InChI	InChI=1S/C101H160O49/c1-16-96(11,149-89-74(125)65(116)58(109)41(4)134-89)26-18-20-40(3)82(128)143-77-42(5)136-90(75(126)69(77)120)150-97(12,17-2)27-19-21-44(33-102)83(129)141-57-32-101(93(130)148-92-81(68(119)62(113)50(35-104)139-92)147-88-76(127)79(145-87-73(124)66(117)61(112)49(34-103)137-87)78(43(6)135-88)144-86-71(122)63(114)51(36-105)138-86)46(30-94(57,7)8)45-22-23-54-98(13)28-25-56(95(9,10)53(98)24-29-99(54,14)100(45,15)31-55(101)108)142-85-72(123)67(118)64(115)52(140-85)39-133-91-80(60(111)48(107)38-132-91)146-84-70(121)59(110)47(106)37-131-84/h16-17,20-22,41-43,46-81,84-92,102-127H,1-2,18-19,23-39H2,3-15H3/b40-20+,44-21+/t41-,42-,43+,46+,47-,48+,49-,50-,51+,52-,53+,54-,55-,56+,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-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96+,97-,98+,99-,100-,101-/m1/s1
InChIKey	NXNQBJVYRRDDOL-JHSBMFLSSA-N
Formula	C₁₀₁H₁₆₀O₄₉
HBA	49
HBD	26
MW	2158.34
Rotatable Bonds	35
TPSA	761.79
LogP	-6.57
Number Rings	14
Number Aromatic Rings	0
Heavy Atom Count	150
Formal Charge	0
Fraction CSP3	0.87
Exact Mass	2157.0
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]

Pubchem: 6449968

Cas: 175602-94-5

No compound-protein relationship available.

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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 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: 2158.34 g/mol

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

Level: 3

Mol. Weight: 2158.34 g/mol

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

Level: 3

Mol. Weight: 2158.34 g/mol

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

Level: 3

Mol. Weight: 2158.34 g/mol

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

Level: 3

Mol. Weight: 2158.34 g/mol

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

Level: 3

Mol. Weight: 2158.34 g/mol

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

Level: 3

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 2158.34 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: 2158.34 g/mol

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

Level: 2

Mol. Weight: 2158.34 g/mol

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

Level: 2

Mol. Weight: 2158.34 g/mol

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

Level: 2

Mol. Weight: 2158.34 g/mol

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

Level: 2

Mol. Weight: 2158.34 g/mol

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

Level: 2

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCCC1COC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCC1OC(COCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 2158.34 g/mol

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

Level: 1

Mol. Weight: 2158.34 g/mol

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

Level: 1

Mol. Weight: 2158.34 g/mol

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

Level: 1

Mol. Weight: 2158.34 g/mol

SMILES: C1OCCCC1OC(=O)C=CCCCOC2CCCCO2

Level: 1

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 2158.34 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 2158.34 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 2158.34 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 2158.34 g/mol

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

Level: 0

Mol. Weight: 2158.34 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 2158.34 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 2158.34 g/mol

Cytotoxic

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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