Summary

IMPPAT Phytochemical identifier: IMPHY004108

Phytochemical name: 16beta,17-Dihydroxy-ent-kaurane-19-oic acid

Synonymous chemical names:
16alpha-17-dihydroxy-(-)-kauran-19-oic acid, 16β-17-dihyroxy-ent-kaurane-19-oic acid

External chemical identifiers:
CID:469209, ChEMBL:CHEMBL482613, ChEBI:65778, ZINC:ZINC000006491271

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Chemical structure information

SMILES:
OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C

InChI:
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1

InChIKey:
MRBLTWPEPGRXQN-WMUQSPHGSA-N

DeepSMILES:
OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C

Functional groups:
CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

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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, Norkaurane diterpenoids

NP-Likeness score: 3.343

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Chemical structure download