Summary

IMPPAT Phytochemical identifier: IMPHY013859

Phytochemical name: (3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

Synonymous chemical names:
(-)-mellein, mellein,(-)-

External chemical identifiers:
CID:114679, ChEMBL:CHEMBL499303, ZINC:ZINC000004521655, FDASRS:Y30Y67M5SV, SureChEMBL:SCHEMBL13925629, MolPort-028-746-502

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Chemical structure information

SMILES:
C[C@@H]1Cc2cccc(c2C(=O)O1)O

InChI:
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1

InChIKey:
KWILGNNWGSNMPA-ZCFIWIBFSA-N

DeepSMILES:
C[C@@H]Ccccccc6C=O)O%10)))O

Functional groups:
cC(=O)OC, cO

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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: 1.573

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Chemical structure download