Summary

IMPPAT Phytochemical identifier: IMPHY000096

Phytochemical name: 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one

Synonymous chemical names:
irilin d

External chemical identifiers:
CID:10495590, ChEMBL:CHEMBL469927, ZINC:ZINC000014645991, SureChEMBL:SCHEMBL571722

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H12O7/c1-22-16-11(19)5-12-13(15(16)21)14(20)8(6-23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

InChIKey:
VYCWOMOGAIPFPW-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6))cccccc6)O))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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.585

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Chemical structure download