Summary

IMPPAT Phytochemical identifier: IMPHY013014

Phytochemical name: 5-[14-(3,5-Dihydroxyphenyl)tetradecyl]benzene-1,3-diol

Synonymous chemical names:
bisnorstriatol

External chemical identifiers:
CID:10431955, ChEMBL:CHEMBL426392, ZINC:ZINC000014773833, SureChEMBL:SCHEMBL9396838

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Chemical structure information

SMILES:
Oc1cc(CCCCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O

InChI:
InChI=1S/C26H38O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h15-20,27-30H,1-14H2

InChIKey:
QUXULJDSRDXUCR-UHFFFAOYSA-N

DeepSMILES:
OcccCCCCCCCCCCCCCCcccO)ccc6)O))))))))))))))))))))ccc6)O

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCCCCCCCCCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCC1CCCCC1)CCCCCCC1CCCCC1

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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: 0.393

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Chemical structure download