Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005138

Phytochemical name: 5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Synonymous chemical names:
Flavone, 5-hydroxy-7,4'-dimethoxy, naringenin-7,4'-dimethyl ether

External chemical identifiers:
CID:CID_321346, ChEMBL:CHEMBL462909, ChEBI:CHEBI:157737, SureChEMBL:SCHEMBL16710295

---

Chemical structure information

SMILES:
COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)OC

InChI:
InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3

InChIKey:
CKEXCBVNKRHAMX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CCC=O)ccO6)cccc6O)))OC

Functional groups:
cOC, cC(=O)C, cO

Link to spectral information:
MSBNK-BS-BS003503, MSBNK-BS-BS003502, MSBNK-BS-BS003500, MSBNK-BS-BS003501

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: Flavanones

NP-Likeness score: 1.236

---

Chemical structure download