Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001774

Phytochemical name: Acacetin

Synonymous chemical names:
4’-o-methylapigenin, Acacetin, acacetin

External chemical identifiers:
CID:CID_5280442, ChEMBL:CHEMBL243664, ChEBI:CHEBI:15335, ZINC:ZINC000003871358, FDASRS:KWI7J0A2CC, SureChEMBL:SCHEMBL107712, MolPort-003-665-819

---

Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3

InChIKey:
DANYIYRPLHHOCZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O)))O

Functional groups:
cOC, c=O, coc, cO

Link to spectral information:
MSBNK-Washington_State_Univ-BML00818, MSBNK-Washington_State_Univ-BML00828, MSBNK-Washington_State_Univ-BML00838, MSBNK-Washington_State_Univ-BML00847, MSBNK-Washington_State_Univ-BML80676, MSBNK-Washington_State_Univ-BML00861, MSBNK-Washington_State_Univ-BML80677, MSBNK-Washington_State_Univ-BML80678, MSBNK-RIKEN_ReSpect-PS084108, MSBNK-Washington_State_Univ-BML00854, MSBNK-RIKEN_ReSpect-PS084107, MSBNK-Washington_State_Univ-BML80675, MSBNK-RIKEN_ReSpect-PS084104, MSBNK-RIKEN_ReSpect-PS084103, MSBNK-RIKEN_ReSpect-PS084102, MSBNK-RIKEN_ReSpect-PS084101, MSBNK-RIKEN_ReSpect-PM000334, MSBNK-RIKEN-PR020028, MSBNK-BS-BS003807, MSBNK-RIKEN_ReSpect-PS084105, MSBNK-BS-BS003806, MSBNK-BS-BS003805, MSBNK-BS-BS003804

---

Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.123

---

Chemical structure download