Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000005

Phytochemical name: Hyperoside

Synonymous chemical names:
quercetin-3-o-galactoside, hyperoside, quercetin 3-galactoside, quercetin-3-galactoside, Hyperoside, hyperin

External chemical identifiers:
CID:CID_5281643, ChEMBL:CHEMBL251254, ChEBI:CHEBI:67486, ZINC:ZINC000003973253, FDASRS:8O1CR18L82, SureChEMBL:SCHEMBL1250514, MolPort-001-740-566

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1

InChIKey:
OVSQVDMCBVZWGM-DTGCRPNFSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS043207, MSBNK-RIKEN_ReSpect-PS043208, MSBNK-RIKEN_ReSpect-PS043209, MSBNK-RIKEN_ReSpect-PS043210, MSBNK-RIKEN_ReSpect-PS043211, MSBNK-RIKEN_ReSpect-PS043212, MSBNK-RIKEN_ReSpect-PS046501, MSBNK-RIKEN_ReSpect-PS046502, MSBNK-RIKEN_ReSpect-PS046504, MSBNK-RIKEN_ReSpect-PS046506, MSBNK-RIKEN_ReSpect-PS046507, MSBNK-RIKEN_ReSpect-PS046508, MSBNK-RIKEN_ReSpect-PS046509, MSBNK-RIKEN_ReSpect-PS046510, MSBNK-RIKEN_ReSpect-PS046511, MSBNK-RIKEN_ReSpect-PS046512, MSBNK-RIKEN_ReSpect-PS046505, MSBNK-RIKEN_ReSpect-PS043206, MSBNK-RIKEN_ReSpect-PS046503, MSBNK-RIKEN_ReSpect-PS043204, MSBNK-RIKEN_ReSpect-PS043205, MSBNK-RIKEN-PR040173, MSBNK-RIKEN-PR040174, MSBNK-RIKEN-PR040175, MSBNK-RIKEN-PR040176, MSBNK-RIKEN-PR040177, MSBNK-RIKEN-PR040178, MSBNK-RIKEN-PR040179, MSBNK-RIKEN-PR040180, MSBNK-RIKEN-PR020075, MSBNK-RIKEN-PR100253, MSBNK-RIKEN-PR100676, MSBNK-RIKEN-PR100948, MSBNK-RIKEN-PR101012, MSBNK-RIKEN_ReSpect-PM000319, MSBNK-RIKEN_ReSpect-PS043201, MSBNK-RIKEN_ReSpect-PS043202, MSBNK-RIKEN_ReSpect-PS043203

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 2.16

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Chemical structure download