Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002126

Phytochemical name: Hispidulin

Synonymous chemical names:
hispidulin, 4',5,7-Trihydroxy-6-methoxyflacone=dinantin, scutellarein-6-methyl ether, dinatin, hispidulin(6-methoxyapigenin), monomethyl ether (dinatin), 4',5,7-trihydroxy-6-methoxyflavone, scutellarein 6-methyl ether, Scutellarein 6-methyl ether

External chemical identifiers:
CID:CID_5281628, ChEMBL:CHEMBL293776, ChEBI:CHEBI:75902, ZINC:ZINC000005732241, FDASRS:N7F61604C2, SureChEMBL:SCHEMBL514926, MolPort-001-740-838

---

Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI:
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3

InChIKey:
IHFBPDAQLQOCBX-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6))O

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

Link to spectral information:
MSBNK-BS-BS003616, MSBNK-BS-BS003617, MSBNK-BS-BS003615, MSBNK-BS-BS003612, MSBNK-BS-BS003613, MSBNK-BS-BS003614

---

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: 1.485

---

Chemical structure download