Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000157

Phytochemical name: Quercitrin

Synonymous chemical names:
quercetrin, quercitrin (quercetin-3-o-rhamnoside), quercetin 3-rhamnoside, quercetin-3-rhamnoside, quercetin-3-o-rhamnoside, quercitroside, quercitrin

External chemical identifiers:
CID:CID_5280459, ChEMBL:CHEMBL82242, ChEBI:CHEBI:17558, ZINC:ZINC000004175638, FDASRS:2Y8906LC5P, SureChEMBL:SCHEMBL147092, MolPort-000-882-121

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Chemical structure information

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

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

InChIKey:
OXGUCUVFOIWWQJ-HQBVPOQASA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS093504, MSBNK-RIKEN_ReSpect-PS093503, MSBNK-RIKEN_ReSpect-PS093502, MSBNK-RIKEN_ReSpect-PS093501, MSBNK-RIKEN_ReSpect-PS043511, MSBNK-RIKEN_ReSpect-PS043509, MSBNK-RIKEN_ReSpect-PS043508, MSBNK-RIKEN_ReSpect-PS043507, MSBNK-RIKEN_ReSpect-PS043506, MSBNK-RIKEN_ReSpect-PS043505, MSBNK-RIKEN_ReSpect-PS093505, MSBNK-RIKEN_ReSpect-PS043510, MSBNK-RIKEN_ReSpect-PS093507, MSBNK-RIKEN_ReSpect-PS116803, MSBNK-RIKEN_ReSpect-PS093509, MSBNK-RIKEN_ReSpect-PS093510, MSBNK-RIKEN_ReSpect-PS093511, MSBNK-RIKEN_ReSpect-PS116801, MSBNK-RIKEN_ReSpect-PS116802, MSBNK-RIKEN_ReSpect-PS116804, MSBNK-RIKEN_ReSpect-PS116805, MSBNK-RIKEN_ReSpect-PS116807, MSBNK-RIKEN_ReSpect-PS116808, MSBNK-RIKEN_ReSpect-PS116811, MSBNK-RIKEN_ReSpect-PS116810, MSBNK-RIKEN_ReSpect-PS043504, MSBNK-RIKEN_ReSpect-PS093508, MSBNK-RIKEN_ReSpect-PS043503, MSBNK-RIKEN_ReSpect-PS116809, MSBNK-RIKEN_ReSpect-PS043501, MSBNK-RIKEN_ReSpect-PS043502, MSBNK-Fiocruz-FIO00578, MSBNK-Fiocruz-FIO00579, MSBNK-Fiocruz-FIO00580, MSBNK-Fiocruz-FIO00581, MSBNK-Fiocruz-FIO00582, MSBNK-Fiocruz-FIO00584, MSBNK-Fiocruz-FIO00585, MSBNK-Fiocruz-FIO00586, MSBNK-Fiocruz-FIO00587, MSBNK-RIKEN-PR020079, MSBNK-RIKEN-PR040194, MSBNK-RIKEN-PR040195, MSBNK-Fiocruz-FIO00583, MSBNK-RIKEN-PR040197, MSBNK-RIKEN-PR040196, MSBNK-RIKEN_ReSpect-PM000415, MSBNK-RIKEN-PR101047, MSBNK-RIKEN-PR101033, MSBNK-RIKEN-PR100980, MSBNK-RIKEN-PR100679, MSBNK-RIKEN-PR100990, MSBNK-RIKEN-PR100256, MSBNK-RIKEN-PR040201, MSBNK-RIKEN-PR040200, MSBNK-RIKEN-PR040199, MSBNK-RIKEN-PR040198

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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: 2.165

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Chemical structure download