Summary

IMPPAT Phytochemical identifier: IMPHY013433

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

Synonymous chemical names:
kaempferol-5-glucoside

External chemical identifiers:
CID:44258916

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(cc2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13?,15-,17+,19?,21-/m1/s1

InChIKey:
ZSDLSQASILNAAH-LQPIGNGESA-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: Flavonols

NP-Likeness score: 2.124

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Chemical structure download