Summary

IMPPAT Phytochemical identifier: IMPHY007209

Phytochemical name: Maclurin

Synonymous chemical names:
2,3,4,4,6-pentahydroxybenzophenone, maclurin

External chemical identifiers:
CID:68213, ChEMBL:CHEMBL506731, ChEBI:6624, ZINC:ZINC000003983883, FDASRS:27KFF3PMTU, SureChEMBL:SCHEMBL758337, MolPort-001-793-770

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Chemical structure information

SMILES:
Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

InChIKey:
XNWPXDGRBWJIES-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)O))C=O)cccccc6)O))O

Functional groups:
cC(c)=O, cO

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzophenones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 0.925

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Chemical structure download