Summary

IMPPAT Phytochemical identifier: IMPHY014409

Phytochemical name: Gallic acid 6-phenylhexyl ester

Synonymous chemical names:
6-phenyl-n-hexyl gallate

External chemical identifiers:
CID:44318898, ChEMBL:CHEMBL83943, ZINC:ZINC000013513672

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)OCCCCCCc1ccccc1

InChI:
InChI=1S/C19H22O5/c20-16-12-15(13-17(21)18(16)22)19(23)24-11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13,20-22H,1-2,4,7-8,11H2

InChIKey:
XPSQLJPYMGXWMB-UHFFFAOYSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))OCCCCCCcccccc6

Functional groups:
cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCCCCCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCCCCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.369

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Chemical structure download