Summary

IMPPAT Phytochemical identifier: IMPHY013909

Phytochemical name: 2-(4-Methoxyphenethyl)chromone

Synonymous chemical names:
9-hydroxyselina-4,11-dien-14-oic acid (x)

External chemical identifiers:
CID:185208, ChEMBL:CHEMBL4468180, ChEBI:969, ZINC:ZINC000000897513, SureChEMBL:SCHEMBL8590733

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Chemical structure information

SMILES:
COc1ccc(cc1)CCc1cc(=O)c2c(o1)cccc2

InChI:
InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3

InChIKey:
ZQBJPQZBIGVILA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CCccc=O)cco6)cccc6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(CCc2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(CCC2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC2CCCCC12

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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

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 0.305

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Chemical structure download