Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001749

Phytochemical name: (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid

Synonymous chemical names:
albigenic acid, albigenic, albigenic-acid

External chemical identifiers:
CID:CID_101596822, ZINC:ZINC000095619495

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Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)C(=C3[C@@]1(CCC(C3)(C)C)C(=O)O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27-,28+,29+,30+/m0/s1

InChIKey:
NOHMTCLUYAVQEY-MUOPKLAXSA-N

DeepSMILES:
O[C@@H]C[C@]C)C=C[C@@]6CCCC6)C)C))))C=O)O))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 2.832

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Chemical structure download