Summary

IMPPAT Phytochemical identifier: IMPHY004749

Phytochemical name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Synonymous chemical names:
5-o-beta-d-glucopyranoside-3,4,5,7-tetrahydroxyflavone, luteolin-5-glucoside, luteolin-5-o-b-d-glucoside, luteolin-5-o-beta-d-glucopyranoside, luteolin-5-o-beta-d-glucoside, luteolin-5-o-β-d-glucoside

External chemical identifiers:
CID:44258061, SureChEMBL:SCHEMBL17064117

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16?,18-,19+,20?,21-/m1/s1

InChIKey:
KBGKQZVCLWKUDQ-NFRVFMFJSA-N

DeepSMILES:
OCCO[C@@H]OcccO)ccc6c=O)cco6)cccccc6)O))O)))))))))))))))C[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(-c2ccccc2)oc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12

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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: 2.116

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Chemical structure download