Summary

IMPPAT Phytochemical identifier: IMPHY005831

Phytochemical name: Moscatin

Synonymous chemical names:
moscatin

External chemical identifiers:
CID:194774, ChEMBL:CHEMBL448260, ZINC:ZINC000003647376

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c1c(O)cccc1cc2

InChI:
InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3

InChIKey:
LVOCAIKGDCMNNK-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccO)cccc6cc%10

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthrols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 1.204

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Chemical structure download