Summary

IMPPAT Phytochemical identifier: IMPHY014307

Phytochemical name: 2-(4-Hydroxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one

Synonymous chemical names:
kaempferol-3,5,7-trimethyl ether

External chemical identifiers:
CID:14414499, ChEMBL:CHEMBL166029, ZINC:ZINC000014511256, SureChEMBL:SCHEMBL15635199

---

Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(cc1)O

InChI:
InChI=1S/C18H16O6/c1-21-12-8-13(22-2)15-14(9-12)24-17(18(23-3)16(15)20)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3

InChIKey:
NGOJYRXQNKPQOD-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O))OC)))cccccc6))O

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

---

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: Flavonols

NP-Likeness score: 1.064

---

Chemical structure download