Summary

IMPPAT Phytochemical identifier: IMPHY015812

Phytochemical name: 6-Methoxymellein

Synonymous chemical names:
mellein, 6-methoxy

External chemical identifiers:
CID:83412, ChEMBL:CHEMBL449604, ChEBI:2212, ZINC:ZINC000004095850, FDASRS:424N0263W4, SureChEMBL:SCHEMBL2314134

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)OC(=O)c2c(c1)O

InChI:
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1

InChIKey:
AIFNAMVERSBWPS-ZCFIWIBFSA-N

DeepSMILES:
COcccC[C@@H]C)OC=O)c6cc%10)O

Functional groups:
cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.618

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Chemical structure download