Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000158

Phytochemical name: Hesperidin

Synonymous chemical names:
cirantin, hesperetin-7-rutinoside, hesperidine, hesperidoside, 7-rutinoside of hesperetin, hesperidin, hesperidin (hesperetin-7-o-rutinoside)

External chemical identifiers:
CID:CID_10621, ChEMBL:CHEMBL449317, ChEBI:CHEBI:28775, ZINC:ZINC000008143568, FDASRS:E750O06Y6O, SureChEMBL:SCHEMBL94586, MolPort-001-794-015

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Chemical structure information

SMILES:
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChIKey:
QUQPHWDTPGMPEX-QJBIFVCTSA-N

DeepSMILES:
COcccccc6O)))[C@@H]CC=O)ccO6)cccc6O)))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN-PR306541, MSBNK-RIKEN-PR310491, MSBNK-RIKEN-PR308798, MSBNK-RIKEN-PR306546, MSBNK-RIKEN_ReSpect-PM000507, MSBNK-RIKEN-PR306536, MSBNK-RIKEN-PR306502, MSBNK-RIKEN-PR306526, MSBNK-RIKEN-PR306521, MSBNK-RIKEN-PR306516, MSBNK-RIKEN-PR306512, MSBNK-RIKEN-PR306507, MSBNK-RIKEN_ReSpect-PS084907, MSBNK-RIKEN-PR306531, MSBNK-RIKEN_ReSpect-PS084908, MSBNK-Washington_State_Univ-BML81385, MSBNK-RIKEN_ReSpect-PS084910, MSBNK-RIKEN_ReSpect-PS084911, MSBNK-RIKEN_ReSpect-PS084912, MSBNK-Univ_Toyama-TY000027, MSBNK-Univ_Toyama-TY000036, MSBNK-Univ_Toyama-TY000206, MSBNK-Washington_State_Univ-BML00642, MSBNK-Washington_State_Univ-BML00653, MSBNK-Washington_State_Univ-BML00664, MSBNK-Washington_State_Univ-BML00674, MSBNK-Washington_State_Univ-BML00682, MSBNK-Washington_State_Univ-BML00690, MSBNK-RIKEN-PR306497, MSBNK-Washington_State_Univ-BML81386, MSBNK-RIKEN_ReSpect-PS084909, MSBNK-RIKEN-PR306493, MSBNK-RIKEN-PR302836, MSBNK-RIKEN-PR302851, MSBNK-ACES_SU-AS000673, MSBNK-ACES_SU-AS001489, MSBNK-BS-BS003857, MSBNK-BS-BS003858, MSBNK-BS-BS003859, MSBNK-BS-BS003860, MSBNK-RIKEN-PR302856, MSBNK-BS-BS003862, MSBNK-Fiocruz-FIO00483, MSBNK-Fiocruz-FIO00484, MSBNK-Fiocruz-FIO00485, MSBNK-Fiocruz-FIO00486, MSBNK-Fiocruz-FIO00487, MSBNK-Fiocruz-FIO00488, MSBNK-Fiocruz-FIO00489, MSBNK-BS-BS003861, MSBNK-Fiocruz-FIO00491, MSBNK-Fiocruz-FIO00492, MSBNK-RIKEN-PR020046, MSBNK-RIKEN-PR100354, MSBNK-RIKEN-PR100801, MSBNK-RIKEN-PR302801, MSBNK-RIKEN-PR302806, MSBNK-RIKEN-PR302811, MSBNK-RIKEN-PR302816, MSBNK-RIKEN-PR302821, MSBNK-RIKEN-PR302826, MSBNK-RIKEN-PR302831, MSBNK-Fiocruz-FIO00490, MSBNK-RIKEN-PR302841, MSBNK-RIKEN-PR302846

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)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: Flavanones

NP-Likeness score: 1.945

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Chemical structure download