Summary

IMPPAT Phytochemical identifier: IMPHY008897

Phytochemical name: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Synonymous chemical names:
3'-glucoside of luteolin, luteolin-3'-glucoside

External chemical identifiers:
CID:44258073

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)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)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-6,16,18-25,27-29H,7H2/t16?,18-,19-,20?,21+/m0/s1

InChIKey:
VNTMXJLNIJFLIF-BVPMPBNFSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O)))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(-c2cccc(OC3CCCCO3)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)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: 2.076

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Chemical structure download