Summary

IMPPAT Phytochemical identifier: IMPHY001743

Phytochemical name: beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-1-benzopyran-7-yl, methyl ester

Synonymous chemical names:
7-o-beta-d-glucuronoside,me ester-3,4,5,7-tetrahydroxy-6-methoxyflavone

External chemical identifiers:
CID:158226, ZINC:ZINC000140412359

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Chemical structure information

SMILES:
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H22O13/c1-32-20-14(35-23-19(30)17(28)18(29)21(36-23)22(31)33-2)7-13-15(16(20)27)11(26)6-12(34-13)8-3-4-9(24)10(25)5-8/h3-7,17-19,21,23-25,27-30H,1-2H3/t17-,18-,19+,21-,23+/m0/s1

InChIKey:
VSXQXYNBFPOEGX-VLXBDIDVSA-N

DeepSMILES:
COC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.776

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Chemical structure download