Summary

IMPPAT Phytochemical identifier: IMPHY005747

Phytochemical name: Abrisapogenol J

Synonymous chemical names:
abrisapogenol j

External chemical identifiers:
CID:21594179, ZINC:ZINC000138702557

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Chemical structure information

SMILES:
O=C1CC2=C3CC(C)(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O

InChI:
InChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)23(33)17-25/h21-24,32-33H,9-17H2,1-8H3/t21-,22-,23+,24+,27+,28-,29+,30+/m0/s1

InChIKey:
JWLMOLHANODCQP-XJNUBZBUSA-N

DeepSMILES:
O=CCC=CCCC)C)C[C@H][C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))O

Functional groups:
CC(C)=C(C)C, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.729

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Chemical structure download