Summary

IMPPAT Phytochemical identifier: IMPHY004131

Phytochemical name: Lambertiainc Acid

Synonymous chemical names:
lambertianic acid

External chemical identifiers:
CID:11869599, ChEMBL:CHEMBL463690, ZINC:ZINC000003881834

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O

InChI:
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1

InChIKey:
ZQHJXKYYELWEOK-CUDHKJQZSA-N

DeepSMILES:
C=CCC[C@@H][C@][C@H]6CCccocc5))))))))C)CCC[C@]6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCc1ccoc1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1

Scaffold Graph level:
CC1CCC2CCCCC2C1CCC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.749

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Chemical structure download