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Lebbeckoside B

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Saponoid
- Subclass: Triterpene Saponin

Canonical Smiles	OCC1OC(OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)O)(C=C)C)/C)(C=C)C)/C)C(CC3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)OC2OC(COC3OC(C)C(C(C3OC3OCC(C(C3O)O)O)O)O)C(C(C2O)O)O)(C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O
InChI	InChI=1S/C102H162O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)134-90)29-21-23-41(4)84(129)143-78-44(7)137-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)63(113)51(36-104)139-93)147-89-77(127)80(145-88-74(124)66(116)62(112)50(35-103)138-88)79(45(8)136-89)144-85-71(121)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-87-73(123)67(117)64(114)52(140-87)39-133-92-81(68(118)59(109)43(6)135-92)146-86-72(122)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42?,43?,44?,45?,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?,82?,85?,86?,87?,88?,89?,90?,91?,92?,93?,97-,98-,99+,100-,101-,102-/m1/s1
InChIKey	LWOOOXNEXZVKOK-KHQPYGIQSA-N
Formula	C₁₀₂H₁₆₂O₄₈
HBA	48
HBD	25
MW	2156.37
Rotatable Bonds	33
TPSA	741.56
LogP	-5.16
Number Rings	14
Number Aromatic Rings	0
Heavy Atom Count	150
Formal Charge	0
Fraction CSP3	0.87
Exact Mass	2155.02
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia lebbeck	Mimosaceae	Plantae	371650

Showing of synonyms

Noté OP, Jihu D, et al. (2015). Triterpenoid saponins from Albizia lebbeck (L.) Benth and their inhibitory effect on the survival of high grade human brain tumor cells.. Carbohydrate research,2015, 404, 26-33. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(C6)OCC(OC7CCCCO7)C6OC8CCCCO8)C=9C(CC4)C1C(CC9)C2C(CC1)CC(CC2)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 9

Mol. Weight: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(OC6)CCC6OC7CCCCO7)C=8C(CC4)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(C6)OCC(OC7CCCCO7)C6OC8CCCCO8)C=9C(CC4)C1C(CC9)C2C(CC1)CC(CC2)OC(O1)CCCC1COC1CCCCO1

Level: 8

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)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: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC2CCC(OC2)OCCCC=CC(=O)OC(C3)CCC(C34C(=O)OC(OCCC5)C5OC(OC6)CCC6OC7CCCCO7)C=8C(CC4)C9C(CC8)C1C(CC9)CC(CC1)OC(O1)CCCC1COC1CCCCO1

Level: 7

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)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: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)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: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OC2CCC(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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)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: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C23C(=O)OC(OCCC4)C4OC(OC5)CCC5OC6CCCCO6)C=7C(CC3)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 2156.37 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(OC1CCCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2CCC(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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OC2CCC(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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 2156.37 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: 2156.37 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)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OCCCC=CC(=O)OC(C2)CCC(C=3C(CC4)C5C(CC3)C6C(CC5)CCCC6)C24C(=O)OC(OCCC7)C7OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 2156.37 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: 2156.37 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 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: 2156.37 g/mol

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

Level: 3

Mol. Weight: 2156.37 g/mol

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

Level: 3

Mol. Weight: 2156.37 g/mol

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

Level: 3

Mol. Weight: 2156.37 g/mol

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

Level: 3

Mol. Weight: 2156.37 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 2156.37 g/mol

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

Level: 3

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCCOC4

Level: 3

Mol. Weight: 2156.37 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: 2156.37 g/mol

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

Level: 2

Mol. Weight: 2156.37 g/mol

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

Level: 2

Mol. Weight: 2156.37 g/mol

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

Level: 2

Mol. Weight: 2156.37 g/mol

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

Level: 2

Mol. Weight: 2156.37 g/mol

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

Level: 2

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1COC(OCCC2)C2OC3CCCCO3

Level: 2

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 2156.37 g/mol

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

Level: 1

Mol. Weight: 2156.37 g/mol

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

Level: 1

Mol. Weight: 2156.37 g/mol

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

Level: 1

Mol. Weight: 2156.37 g/mol

SMILES: C1OCCCC1OC(=O)C=CCCCOC2CCCCO2

Level: 1

Mol. Weight: 2156.37 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 2156.37 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 2156.37 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 2156.37 g/mol

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

Level: 0

Mol. Weight: 2156.37 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 2156.37 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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