Contortin

Details

• Internal ID: 4f3548a4-4434-4b2a-a03b-4773d180dd43
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-(3-acetyl-2-hydroxy-4,6-dimethoxy-5-methylphenyl)-2-hydroxy-4,6-dimethoxy-5-methylphenyl]ethanone
• SMILES (Canonical): CC1=C(C(=C(C(=C1OC)C(=O)C)O)C2=C(C(=C(C(=C2OC)C)OC)C(=O)C)O)OC
• SMILES (Isomeric): CC1=C(C(=C(C(=C1OC)C(=O)C)O)C2=C(C(=C(C(=C2OC)C)OC)C(=O)C)O)OC
• InChI: InChI=1S/C22H26O8/c1-9-19(27-5)13(11(3)23)17(25)15(21(9)29-7)16-18(26)14(12(4)24)20(28-6)10(2)22(16)30-8/h25-26H,1-8H3
• InChI Key: PDJMCBVRNSWEOY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 3.90

Synonyms

• 91925-83-6
• 1-[3-(3-acetyl-2-hydroxy-4,6-dimethoxy-5-methylphenyl)-2-hydroxy-4,6-dimethoxy-5-methylphenyl]ethanone
• Ethanone, 1,1'-(2,2'-dihydroxy-4,4',6,6'-tetramethoxy-5,5'-dimethyl(1,1'-biphenyl)-3,3'-diyl)bis-
• DTXSID70238792

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.36%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.04%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.99%	96.09%

Plants that contains it

• Aconitum contortum

Cross-Links

• PubChem: 146350
• LOTUS: LTS0206874
• wikiData: Q83121116