Summary

IMPPAT Phytochemical identifier: IMPHY004924

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

Synonymous chemical names:
cryptomerin b

External chemical identifiers:
CID:5316145, ChEMBL:CHEMBL4522982, ZINC:ZINC000085491596

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)OC

InChI:
InChI=1S/C32H22O10/c1-38-19-7-3-16(4-8-19)25-14-23(36)30-27(42-25)15-28(39-2)32(31(30)37)40-20-9-5-17(6-10-20)24-13-22(35)29-21(34)11-18(33)12-26(29)41-24/h3-15,33-34,37H,1-2H3

InChIKey:
XLXOFHHXAZAIHM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O))Occcccc6))ccc=O)cco6)cccc6O)))O))))))))))))))OC

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: 0.831

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Chemical structure download