Summary

IMPPAT Phytochemical identifier: IMPHY000048

Phytochemical name: Cardanol

Synonymous chemical names:
cardanol

External chemical identifiers:
CID:11266523, ChEMBL:CHEMBL470680, FDASRS:9H1349HESU, SureChEMBL:SCHEMBL2290369, MolPort-046-426-271

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Chemical structure information

SMILES:
C=CC/C=CC/C=CCCCCCCCc1cccc(c1)O

InChI:
InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7-

InChIKey:
JOLVYUIAMRUBRK-UTOQUPLUSA-N

DeepSMILES:
C=CC/C=CC/C=CCCCCCCCcccccc6)O

Functional groups:
C/C=CC, C=CC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-4-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 1.38

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Chemical structure download