Summary

IMPPAT Phytochemical identifier: IMPHY012878

Phytochemical name: 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-7-hydroxy-

Synonymous chemical names:
sophoraflavone b

External chemical identifiers:
CID:5491513, ZINC:ZINC000095918697

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1

InChIKey:
GSZUGBAEBARHAW-YMQHIKHWSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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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: 1.598

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Chemical structure download