Summary

IMPPAT Phytochemical identifier: IMPHY002089

Phytochemical name: Alfalone

Synonymous chemical names:
alfalone

External chemical identifiers:
CID:12132870, ChEMBL:CHEMBL3982563, ChEBI:174838, ZINC:ZINC000002563647, MolPort-039-340-753

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)OC)O

InChI:
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3

InChIKey:
CQULNEWSZBPFNL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cccc6)OC)))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.709

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Chemical structure download