Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008135

Phytochemical name: Luteolin-4'-o-glucoside

Synonymous chemical names:
Luteolin-4'-glucoside, luteolin-4'-glucoside, Luteolin-4'-O-glucoside, luteolin-4'-o-glucoside

External chemical identifiers:
CID:CID_5319116, ChEMBL:CHEMBL459822, ChEBI:CHEBI:68986, ZINC:ZINC000004349517, SureChEMBL:SCHEMBL293542

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
UHNXUSWGOJMEFO-QNDFHXLGSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O)))ccc=O)cco6)cccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS085412, MSBNK-RIKEN_ReSpect-PS085411, MSBNK-RIKEN_ReSpect-PS085410, MSBNK-RIKEN_ReSpect-PS085409, MSBNK-RIKEN_ReSpect-PS085408, MSBNK-RIKEN_ReSpect-PS085407, MSBNK-RIKEN_ReSpect-PS085406, MSBNK-RIKEN_ReSpect-PS085405, MSBNK-RIKEN_ReSpect-PS085404, MSBNK-RIKEN_ReSpect-PS085403, MSBNK-RIKEN_ReSpect-PS085402, MSBNK-RIKEN-PR100805, MSBNK-RIKEN-PR100358, MSBNK-IPB_Halle-PN000065, MSBNK-IPB_Halle-PN000064, MSBNK-IPB_Halle-PN000062, MSBNK-IPB_Halle-PN000061, MSBNK-BS-BS003263, MSBNK-BS-BS003262, MSBNK-RIKEN_ReSpect-PS085401

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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: 2.01

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Chemical structure download