Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000248

Phytochemical name: Vitexin

Synonymous chemical names:
vitexin, vitexin (apigenin-8-c-glucoside), leaves_vitexin, vitexin(8-beta-d-glucopyranosyl apigenin), leaves:vitexin, apigenin 8-c-glucoside

External chemical identifiers:
CID:CID_5280441, ChEMBL:CHEMBL487417, ChEBI:CHEBI:16954, ZINC:ZINC000004245684, FDASRS:9VP70K75OK, SureChEMBL:SCHEMBL25277, MolPort-003-935-138

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI:
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

InChIKey:
SGEWCQFRYRRZDC-VPRICQMDSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O)))))))))O

Functional groups:
CO, COC, cO, coc, c=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS087401, MSBNK-RIKEN_ReSpect-PS087411, MSBNK-RIKEN_ReSpect-PS087410, MSBNK-RIKEN_ReSpect-PS087409, MSBNK-RIKEN_ReSpect-PS087408, MSBNK-RIKEN_ReSpect-PS087412, MSBNK-RIKEN_ReSpect-PS087405, MSBNK-RIKEN_ReSpect-PS087403, MSBNK-RIKEN_ReSpect-PS087402, MSBNK-RIKEN_ReSpect-PM000410, MSBNK-RIKEN_ReSpect-PS087407, MSBNK-RIKEN-PR100370, MSBNK-RIKEN-PR100820, MSBNK-BS-BS003305, MSBNK-BS-BS003306, MSBNK-BS-BS003307, MSBNK-BS-BS003304, MSBNK-BS-BS003309, MSBNK-IPB_Halle-PN000127, MSBNK-IPB_Halle-PN000128, MSBNK-RIKEN-PR020029, MSBNK-BS-BS003308

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1

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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: 1.978

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Chemical structure download