Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000581

Phytochemical name: Cynaroside

Synonymous chemical names:
Luteolin-7-glucoside, luteolin-7-glucoside, luteolin and its 7 glucoside, Glucoluteolin, luteolin-7-o-glucopyranoside, luteolin-7-β-glucoside, luteolin-7-glucosides, cynaroside, Gluco Luteolin, Luteolin-7-O-glucoside, cinaroside, galuteolin, luteolin-7-mono-beta-d-glucopyranoside, luteolin-7-β-d-glucoside, Cynaroside, luteolin-7-o-glucoside, luteoloside, luteolin 7-o-glucoside, luteolin-7-glucosylglucuronide, luteolin-7-o-beta-glucoside, glucoluteolin, 7-glucoside of luteolin, luteolin 7-glucoside, luteolin -7- glucoside

External chemical identifiers:
CID:CID_5280637, ChEMBL:CHEMBL233929, ChEBI:CHEBI:27994, ZINC:ZINC000004096258, FDASRS:98J6XDS46I, SureChEMBL:SCHEMBL149118, MolPort-001-740-780

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)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)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
PEFNSGRTCBGNAN-QNDFHXLGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS042603, MSBNK-RIKEN_ReSpect-PS042602, MSBNK-RIKEN_NPDepo-NGA03280, MSBNK-RIKEN_ReSpect-PM000412, MSBNK-RIKEN_ReSpect-PS042604, MSBNK-RIKEN_ReSpect-PS042601, MSBNK-RIKEN_ReSpect-PS042605, MSBNK-RIKEN_ReSpect-PS042612, MSBNK-RIKEN_ReSpect-PS042607, MSBNK-RIKEN_ReSpect-PS042608, MSBNK-RIKEN_ReSpect-PS042609, MSBNK-RIKEN_ReSpect-PS042610, MSBNK-RIKEN_ReSpect-PS042611, MSBNK-RIKEN_ReSpect-PS042606, MSBNK-RIKEN_NPDepo-NGA03279, MSBNK-RIKEN_NPDepo-CB000316, MSBNK-RIKEN_NPDepo-NGA03277, MSBNK-BS-BS003960, MSBNK-IPB_Halle-PN000059, MSBNK-IPB_Halle-PN000060, MSBNK-RIKEN-PR020062, MSBNK-RIKEN-PR040135, MSBNK-RIKEN-PR040137, MSBNK-RIKEN-PR040136, MSBNK-RIKEN-PR040139, MSBNK-RIKEN-PR040140, MSBNK-RIKEN-PR040141, MSBNK-RIKEN-PR100247, MSBNK-RIKEN-PR100669, MSBNK-RIKEN_NPDepo-NGA03278, MSBNK-RIKEN-PR040138

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: 1.972

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Chemical structure download