Summary

IMPPAT Phytochemical identifier: IMPHY004127

Phytochemical name: (1R,4S,5R,9S,10S,13R,15S)-15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Synonymous chemical names:
gradifloric acid, grandifloric, grandifloric acid, grandiflorolic acid

External chemical identifiers:
CID:159930, ChEMBL:CHEMBL591464, ChEBI:141145, ZINC:ZINC000031460141

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Chemical structure information

SMILES:
C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O

InChI:
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1

InChIKey:
GVGJRXSJJHLPGZ-DZAVYMGKSA-N

DeepSMILES:
C=C[C@@H]CC[C@@H][C@][C@H]7O))C6)CC[C@H][C@@]6C)CCC[C@@]6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph/Node level:
CC1CC23CCC4CCCCC4C2CCC1C3

Scaffold Graph level:
CC1CC23CCC4CCCCC4C2CCC1C3

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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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.311

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Chemical structure download