Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012484

Phytochemical name: 1-(5-Hydroxy-7-methoxy-2,2-dimethylchromen-6-YL)ethanone

Synonymous chemical names:
Isoevodionol, isoevodionol

External chemical identifiers:
CID:CID_11128652, SureChEMBL:SCHEMBL16244979

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c(c1C(=O)C)O

InChI:
InChI=1S/C14H16O4/c1-8(15)12-11(17-4)7-10-9(13(12)16)5-6-14(2,3)18-10/h5-7,16H,1-4H3

InChIKey:
SCSOQELWZNIRDT-UHFFFAOYSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)C)))O

Functional groups:
cOC, cC=CC, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Merohemiterpenoids

NP-Likeness score: 2.447

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Chemical structure download