Summary

IMPPAT Phytochemical identifier: IMPHY010879

Phytochemical name: Terebenthifolic acid

Synonymous chemical names:
terebenthifolic acid

External chemical identifiers:
CID:102239714, ZINC:ZINC000238761128

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(CC2)C)C(=O)O

InChI:
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)21-8-9-22-26(3,4)23(31)12-13-27(22,5)20(21)11-14-29(28,7)24(30)19(18)2/h8,18-20,22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,20+,22+,24+,27-,28-,29+,30+/m1/s1

InChIKey:
SMBREQQMZYSMJF-FXJHRXGMSA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6CC%10))C))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: Bauerane triterpenoids

NP-Likeness score: 3.343

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Chemical structure download