Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000085

Phytochemical name: Myricetin

Synonymous chemical names:
Myricetin, myricetol, myricetin, Myricetol, cannabiscetin

External chemical identifiers:
CID:CID_5281672, ChEMBL:CHEMBL164, ChEBI:CHEBI:18152, ZINC:ZINC000003874317, FDASRS:76XC01FTOJ, SureChEMBL:SCHEMBL19302, MolPort-001-740-532

---

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

InChIKey:
IKMDFBPHZNJCSN-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O))cccO)ccc6)O))O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-RIKEN-PR040038, MSBNK-RIKEN-PR040039, MSBNK-RIKEN-PR040040, MSBNK-RIKEN_ReSpect-PS040601, MSBNK-RIKEN_ReSpect-PS040602, MSBNK-RIKEN_ReSpect-PS040603, MSBNK-RIKEN_ReSpect-PS040607, MSBNK-RIKEN_ReSpect-PS040608, MSBNK-RIKEN_ReSpect-PS040609, MSBNK-RIKEN_ReSpect-PS040610, MSBNK-Washington_State_Univ-BML81720, MSBNK-Washington_State_Univ-BML81721, MSBNK-RIKEN-PR040037, MSBNK-RIKEN_ReSpect-PS040604, MSBNK-RIKEN-PR020006, MSBNK-BS-BS003380, MSBNK-Fiocruz-FIO00194, MSBNK-BS-BS003378, MSBNK-BS-BS003379, MSBNK-Osaka_Univ-OUF00360, MSBNK-Fiocruz-FIO00185, MSBNK-Fiocruz-FIO00186, MSBNK-Fiocruz-FIO00187, MSBNK-BS-BS003377, MSBNK-Fiocruz-FIO00189, MSBNK-Fiocruz-FIO00190, MSBNK-Fiocruz-FIO00191, MSBNK-Fiocruz-FIO00192, MSBNK-Fiocruz-FIO00193, MSBNK-Fiocruz-FIO00188

---

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.698

---

Chemical structure download