Summary

IMPPAT Phytochemical identifier: IMPHY012893

Phytochemical name: Rubone

Synonymous chemical names:
rubone, rubone (2'-hydroxy-4',6',2,4,5-pentamethoxychalcone)

External chemical identifiers:
CID:5951499, ChEBI:166604, ZINC:ZINC000004104685, SureChEMBL:SCHEMBL4446404, MolPort-004-960-094

---

Chemical structure information

SMILES:
COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cc(OC)c(cc1OC)OC

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

InChIKey:
VHCQVGQULWFQTM-VOTSOKGWSA-N

DeepSMILES:
COcccO)ccc6)OC)))C=O)/C=C/cccOC))ccc6OC))))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: 0.518

---

Chemical structure download