Summary

IMPPAT Phytochemical identifier: IMPHY004995

Phytochemical name: 6-[4-(5,7-Dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Synonymous chemical names:
isocryptomerin

External chemical identifiers:
CID:5318537, ChEMBL:CHEMBL3589108, ZINC:ZINC000085509408, SureChEMBL:SCHEMBL13485651

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O)c1ccc(cc1)O

InChI:
InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3

InChIKey:
PTKBMDRXKOIHCA-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))O)))))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(Oc3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCC4OC(C5CCCCC5)CC(O)C4C3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCC4CC(C5CCCCC5)CC(C)C4C3)CC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 0.924

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Chemical structure download