Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005008

Phytochemical name: Vincetoxicoside B

Synonymous chemical names:
quercetin-7-rhamnoside, quercetin-7-o-rhamnoside, vincetoxicoside b (quercetrin-7-o-rhamnoside), vincetoxicoside b, 7-rhamnosides of quercetin, Vincetoxicoside B

External chemical identifiers:
CID:CID_5748601, ChEMBL:CHEMBL4466394, ChEBI:CHEBI:76057, ZINC:ZINC000035328494, MolPort-035-758-036

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1

InChIKey:
QPHXPNUXTNHJOF-XNFUJFQVSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS117007, MSBNK-RIKEN-PR100993, MSBNK-RIKEN-PR101049, MSBNK-RIKEN_ReSpect-PS117001, MSBNK-RIKEN_ReSpect-PS117002, MSBNK-RIKEN_ReSpect-PS117003, MSBNK-RIKEN_ReSpect-PS117004, MSBNK-RIKEN_ReSpect-PS117006, MSBNK-RIKEN_ReSpect-PS117008

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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: Flavonols

NP-Likeness score: 2.095

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Chemical structure download