Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000328

Phytochemical name: Naringetol

Synonymous chemical names:
naringenin, narigenin, Naringenin

External chemical identifiers:
CID:CID_439246, ChEMBL:CHEMBL9352, ChEBI:CHEBI:17846, ZINC:ZINC000000156701, FDASRS:HN5425SBF2, SureChEMBL:SCHEMBL20570, MolPort-001-796-145

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

InChIKey:
FTVWIRXFELQLPI-ZDUSSCGKSA-N

DeepSMILES:
Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O

Functional groups:
cO, cC(=O)C, cOC

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS085702, MSBNK-RIKEN_ReSpect-PS085701, MSBNK-RIKEN_ReSpect-PS040711, MSBNK-RIKEN_ReSpect-PS040710, MSBNK-RIKEN_ReSpect-PS040709, MSBNK-RIKEN_ReSpect-PS040702, MSBNK-RIKEN_ReSpect-PS040705, MSBNK-RIKEN_ReSpect-PS040704, MSBNK-RIKEN_ReSpect-PS040703, MSBNK-RIKEN_ReSpect-PS085703, MSBNK-RIKEN_ReSpect-PS040701, MSBNK-RIKEN_ReSpect-PM000336, MSBNK-RIKEN_ReSpect-PS040707, MSBNK-RIKEN_ReSpect-PS085704, MSBNK-RIKEN_ReSpect-PS085710, MSBNK-RIKEN_ReSpect-PS085707, MSBNK-Washington_State_Univ-BML81783, MSBNK-Washington_State_Univ-BML81782, MSBNK-Washington_State_Univ-BML81781, MSBNK-Washington_State_Univ-BML81780, MSBNK-Washington_State_Univ-BML00692, MSBNK-Washington_State_Univ-BML00684, MSBNK-RIKEN_ReSpect-PS085705, MSBNK-Washington_State_Univ-BML00676, MSBNK-Washington_State_Univ-BML00656, MSBNK-Washington_State_Univ-BML00645, MSBNK-RIKEN_ReSpect-PS085711, MSBNK-RIKEN-PR040044, MSBNK-RIKEN_ReSpect-PS085709, MSBNK-RIKEN_ReSpect-PS085708, MSBNK-Washington_State_Univ-BML00667, MSBNK-RIKEN-PR040043, MSBNK-RIKEN_ReSpect-PS040708, MSBNK-RIKEN-PR040041, MSBNK-RIKEN-PR040042, MSBNK-BS-BS003027, MSBNK-BS-BS003028, MSBNK-BS-BS003029, MSBNK-BS-BS003030, MSBNK-BS-BS003031, MSBNK-BS-BS003032, MSBNK-Fiocruz-FIO00205, MSBNK-Fiocruz-FIO00206, MSBNK-Fiocruz-FIO00207, MSBNK-Fiocruz-FIO00208, MSBNK-Fiocruz-FIO00209, MSBNK-Fiocruz-FIO00210, MSBNK-Fiocruz-FIO00211, MSBNK-Fiocruz-FIO00212, MSBNK-BS-BS003026, MSBNK-Fiocruz-FIO00214, MSBNK-Fiocruz-FIO00213, MSBNK-RIKEN-PR020070, MSBNK-RIKEN-PR020017, MSBNK-Osaka_Univ-OUF00381, MSBNK-Osaka_Univ-OUF00380, MSBNK-IPB_Halle-PN000004, MSBNK-IPB_Halle-PB002404, MSBNK-IPB_Halle-PN000003, MSBNK-IPB_Halle-PB002402, MSBNK-IPB_Halle-PB002401, MSBNK-IPB_Halle-PB000125, MSBNK-IPB_Halle-PB000124, MSBNK-IPB_Halle-PB000123, MSBNK-IPB_Halle-PB000122, MSBNK-IPB_Halle-PB002403

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.76

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Chemical structure download