Summary

IMPPAT Phytochemical identifier: IMPHY007783

Phytochemical name: Candicopimaric acid

Synonymous chemical names:
candicopimaric acid

External chemical identifiers:
CID:102090473, ZINC:ZINC000238751357

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Chemical structure information

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

InChI:
InChI=1S/C20H30O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)15(17(21)22)12-20(14,16)5/h6,11,14-16H,1,7-10,12H2,2-5H3,(H,21,22)/t14-,15+,16-,19-,20+/m0/s1

InChIKey:
JATONPRVKINGTP-STNJDDFNSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)C[C@@H]C5C)C))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC12

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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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.028

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Chemical structure download