Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002532

Phytochemical name: 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol

Synonymous chemical names:
cardol, 2-methyl, 2-methylcardol, 2-methyl-5-[(8z)-pentadec-8-en-1-yl]benzene-1,3-diol

External chemical identifiers:
CID:CID_6452209, ChEMBL:CHEMBL470556, SureChEMBL:SCHEMBL9472734

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Chemical structure information

SMILES:
CCCCCC/C=C\CCCCCCCc1cc(O)c(c(c1)O)C

InChI:
InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3/b9-8-

InChIKey:
LDBPJTXLCRXBIJ-HJWRWDBZSA-N

DeepSMILES:
CCCCCC/C=C\CCCCCCCcccO)ccc6)O))C

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

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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: Benzenediols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 1.013

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Chemical structure download