Summary

IMPPAT Phytochemical identifier: IMPHY004675

Phytochemical name: (+)-Cucurbic acid

Synonymous chemical names:
cucurbic acid

External chemical identifiers:
CID:5281159, ChEMBL:CHEMBL2272539, ChEBI:18446, ZINC:ZINC000004097615

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Chemical structure information

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

InChI:
InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1

InChIKey:
LYSGIJUGUGJIPS-UOMVISFLSA-N

DeepSMILES:
CC/C=CC[C@@H][C@@H]O)CC[C@@H]5CC=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Jasmonic acids

NP-Likeness score: 2.266

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Chemical structure download