Summary

IMPPAT Phytochemical identifier: IMPHY011771

Phytochemical name: Kaur-16-en-19-oic acid

Synonymous chemical names:
kaur-16-en-19-oic acid

External chemical identifiers:
CID:11722476, ChEMBL:CHEMBL1076299, ZINC:ZINC000006032288

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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)(CCC1)C(=O)O)C

InChI:
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19+,20-/m1/s1

InChIKey:
NIKHGUQULKYIGE-JSQCUCEHSA-N

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

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

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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: 3.104

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Chemical structure download