Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001848

Phytochemical name: Isovitexin

Synonymous chemical names:
isovitexin, apigenin 6-c-glucoside, vitexin, iso, iso vitexin, Isovitexin, saponaretin(isovitexin), 6-c-glucosylapigenin, Saponaretin, saponaretin

External chemical identifiers:
CID:CID_162350, ChEMBL:CHEMBL465360, ChEBI:CHEBI:18330, ZINC:ZINC000004095704, FDASRS:KTQ9R9MS0Q, SureChEMBL:SCHEMBL513620, MolPort-020-005-945

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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)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

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

InChIKey:
MYXNWGACZJSMBT-VJXVFPJBSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6))O

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

Link to spectral information:
MSBNK-Fiocruz-FIO00755, MSBNK-RIKEN_ReSpect-PM000411, MSBNK-IPB_Halle-PN000123, MSBNK-IPB_Halle-PN000122, MSBNK-Fiocruz-FIO00756, MSBNK-Fiocruz-FIO00754, MSBNK-Fiocruz-FIO00757, MSBNK-Fiocruz-FIO00752, MSBNK-Fiocruz-FIO00751, MSBNK-Fiocruz-FIO00750, MSBNK-Fiocruz-FIO00749, MSBNK-Fiocruz-FIO00748, MSBNK-Fiocruz-FIO00753

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12

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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: 1.991

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Chemical structure download