Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000282

Phytochemical name: Isoquercitrin

Synonymous chemical names:
quercetin, iso, hirsutrin, quercitrin, iso, iso-quercitrin, quercetin-3-glucopyranoside (isoquercitrin), isoquercetin, isoquercitrin

External chemical identifiers:
CID:CID_5280804, ChEMBL:CHEMBL250450, ChEBI:CHEBI:68352, ZINC:ZINC000004096845, FDASRS:6HN2PC637T, SureChEMBL:SCHEMBL181306, MolPort-001-740-247

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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-QSOFNFLRSA-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-PS043302, MSBNK-RIKEN_ReSpect-PS043301, MSBNK-RIKEN_ReSpect-PM000321, MSBNK-RIKEN-PR040186, MSBNK-RIKEN-PR040188, MSBNK-RIKEN-PR040187, MSBNK-RIKEN-PR100677, MSBNK-RIKEN_ReSpect-PS043304, MSBNK-RIKEN_ReSpect-PS043303, MSBNK-RIKEN_ReSpect-PS043306, MSBNK-RIKEN_ReSpect-PS043307, MSBNK-RIKEN_ReSpect-PS043308, MSBNK-RIKEN_ReSpect-PS043309, MSBNK-RIKEN_ReSpect-PS043310, MSBNK-RIKEN_ReSpect-PS043311, MSBNK-RIKEN_ReSpect-PS043312, MSBNK-RIKEN-PR040185, MSBNK-RIKEN_ReSpect-PS043305, MSBNK-RIKEN-PR040184, MSBNK-RIKEN-PR100254, MSBNK-RIKEN-PR040182, MSBNK-RIKEN-PR040183, MSBNK-BGC_Munich-RP017101, MSBNK-BGC_Munich-RP017102, MSBNK-BGC_Munich-RP017103, MSBNK-BGC_Munich-RP017111, MSBNK-BGC_Munich-RP017112, MSBNK-Fiocruz-FIO00160, MSBNK-Fiocruz-FIO00161, MSBNK-Fiocruz-FIO00162, MSBNK-BGC_Munich-RP017113, MSBNK-Fiocruz-FIO00164, MSBNK-Fiocruz-FIO00165, MSBNK-Fiocruz-FIO00166, MSBNK-RIKEN-PR040181, MSBNK-Fiocruz-FIO00167, MSBNK-Fiocruz-FIO00168, MSBNK-Fiocruz-FIO00169, MSBNK-RIKEN-PR020078, MSBNK-Fiocruz-FIO00163

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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