Summary

IMPPAT Phytochemical identifier: IMPHY014622

Phytochemical name: ent-3beta-Hydroxykaur-16-en-19-oic acid

Synonymous chemical names:
ent-3beta-hydroxykaur-16-en-19-oic acid

External chemical identifiers:
CID:124605001, ZINC:ZINC000169646141

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Chemical structure information

SMILES:
C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C(=O)O)[C@@H](CC1)O)C

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

InChIKey:
KCJVDDSMQGJVAF-AZFOIECZSA-N

DeepSMILES:
C=CC[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)C=O)O))[C@@H]CC6))O))))C

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: 3.261

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Chemical structure download