Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000156

Phytochemical name: Apigenin

Synonymous chemical names:
4',5,7-tri-o-methyl-apigenin, chamomile, flavone-apigenin, apigenin

External chemical identifiers:
CID:CID_5280443, ChEMBL:CHEMBL28, ChEBI:CHEBI:18388, ZINC:ZINC000003871576, FDASRS:7V515PI7F6, SureChEMBL:SCHEMBL19428, MolPort-001-740-354

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

InChIKey:
KZNIFHPLKGYRTM-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccc=O)cco6)cccc6O)))O

Functional groups:
cO, c=O, coc

Link to spectral information:
MSBNK-RIKEN-PR040002, MSBNK-RIKEN-PR100223, MSBNK-RIKEN-PR040004, MSBNK-RIKEN-PR100224, MSBNK-RIKEN-PR040003, MSBNK-RIKEN-PR040001, MSBNK-IPB_Halle-PN000009, MSBNK-Osaka_Univ-OUF00117, MSBNK-Osaka_Univ-OUF00116, MSBNK-MetaboLights-ML002601, MSBNK-IPB_Halle-PN000010, MSBNK-RIKEN-PR100634, MSBNK-Fiocruz-FIO00015, MSBNK-RIKEN-PR020018, MSBNK-RIKEN_ReSpect-PM000421, MSBNK-RIKEN_ReSpect-PS039309, MSBNK-RIKEN_ReSpect-PS039302, MSBNK-Fiocruz-FIO00014, MSBNK-Washington_State_Univ-BML80763, MSBNK-Washington_State_Univ-BML80762, MSBNK-Washington_State_Univ-BML80761, MSBNK-Washington_State_Univ-BML80760, MSBNK-Washington_State_Univ-BML00464, MSBNK-RIKEN_ReSpect-PS039301, MSBNK-Washington_State_Univ-BML00454, MSBNK-Washington_State_Univ-BML00418, MSBNK-Washington_State_Univ-BML00404, MSBNK-RIKEN_ReSpect-PS039308, MSBNK-RIKEN_ReSpect-PS039307, MSBNK-RIKEN_ReSpect-PS039304, MSBNK-RIKEN_ReSpect-PS039303, MSBNK-Washington_State_Univ-BML00444, MSBNK-Fiocruz-FIO00013, MSBNK-Eawag-EQ01191205, MSBNK-Fiocruz-FIO00011, MSBNK-BGC_Munich-RP015101, MSBNK-BGC_Munich-RP015102, MSBNK-Fiocruz-FIO00012, MSBNK-BGC_Munich-RP015111, MSBNK-BGC_Munich-RP015112, MSBNK-BGC_Munich-RP015113, MSBNK-BS-BS003047, MSBNK-BS-BS003048, MSBNK-Eawag-EQ01191201, MSBNK-Eawag-EQ01191202, MSBNK-Eawag-EQ01191203, MSBNK-Eawag-EQ01191204, MSBNK-Eawag-EQ01191206, MSBNK-Eawag-EQ01191207, MSBNK-Eawag-EQ01191208, MSBNK-BGC_Munich-RP015103, MSBNK-Eawag-EQ01191251, MSBNK-Eawag-EQ01191209, MSBNK-Fiocruz-FIO00010, MSBNK-Fiocruz-FIO00008, MSBNK-Fiocruz-FIO00007, MSBNK-Fiocruz-FIO00006, MSBNK-Eawag-EQ01191259, MSBNK-Eawag-EQ01191258, MSBNK-Fiocruz-FIO00009, MSBNK-Eawag-EQ01191256, MSBNK-Eawag-EQ01191255, MSBNK-Eawag-EQ01191254, MSBNK-Eawag-EQ01191253, MSBNK-Eawag-EQ01191252, MSBNK-Eawag-EQ01191257

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.358

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Chemical structure download