Summary

IMPPAT Phytochemical identifier: IMPHY001872

Phytochemical name: 5-(8,11-Pentadecadienyl)-1,3-benzenediol

Synonymous chemical names:
1-pentadeca-delta-dienyl-2,3-dihydroxybenzene

External chemical identifiers:
CID:11702450, ChEMBL:CHEMBL459604, ZINC:ZINC000031157863, SureChEMBL:SCHEMBL9475761, MolPort-005-944-663

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Chemical structure information

SMILES:
CCC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)O

InChI:
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-

InChIKey:
UFMJCOLGRWKUKO-UTOQUPLUSA-N

DeepSMILES:
CCC/C=CC/C=CCCCCCCCcccO)ccc6)O

Functional groups:
C/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: Benzenediols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 1.325

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Chemical structure download