Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006384

Phytochemical name: Isosakuranetin

Synonymous chemical names:
naringenin 4'-methyl ether, isosakuranetin, Isosakuranetin, Naringenin 4'-methyl ether

External chemical identifiers:
CID:CID_160481, ChEMBL:CHEMBL470266, ChEBI:CHEBI:27552, ZINC:ZINC000002146973, FDASRS:U02X7TF8UA, SureChEMBL:SCHEMBL676015, MolPort-001-742-462

---

Chemical structure information

SMILES:
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

InChIKey:
HMUJXQRRKBLVOO-AWEZNQCLSA-N

DeepSMILES:
COcccccc6))[C@@H]CC=O)ccO6)cccc6O)))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS085005, MSBNK-RIKEN_ReSpect-PS085006, MSBNK-RIKEN_ReSpect-PS085004, MSBNK-RIKEN_ReSpect-PS085002, MSBNK-RIKEN_ReSpect-PS085001, MSBNK-RIKEN-PR020052, MSBNK-RIKEN_ReSpect-PS085003

---

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: 1.506

---

Chemical structure download