Summary

IMPPAT Phytochemical identifier: IMPHY012835

Phytochemical name: 2'-Hydroxy-3,4,4',5,6'-pentamethoxychalcone

Synonymous chemical names:
2'-hydroxy-3,4,4',5',6'-pentamethoxychalcone

External chemical identifiers:
CID:5374858, ChEMBL:CHEMBL571877, ZINC:ZINC000015274488

---

Chemical structure information

SMILES:
COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C20H22O7/c1-23-13-10-15(22)19(16(11-13)24-2)14(21)7-6-12-8-17(25-3)20(27-5)18(9-12)26-4/h6-11,22H,1-5H3/b7-6+

InChIKey:
BEDDITQSLNWAOP-VOTSOKGWSA-N

DeepSMILES:
COcccO)ccc6)OC)))C=O)/C=C/cccOC))ccc6)OC)))OC

Functional groups:
c/C=C/C(c)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.629

---

Chemical structure download