Kadangustin J

Details

• Internal ID: bc6b88ea-d31f-418e-adec-5dc37ee43245
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 4,4-bis(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
• SMILES (Canonical): CC(CO)C(C)C(C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2)OC)OC
• SMILES (Isomeric): CC(CO)C(C)C(C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2)OC)OC
• InChI: InChI=1S/C22H30O5/c1-14(13-23)15(2)22(16-7-9-18(24-3)20(11-16)26-5)17-8-10-19(25-4)21(12-17)27-6/h7-12,14-15,22-23H,13H2,1-6H3
• InChI Key: QCYCSEDIGPJTTD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.40

Synonyms

• CHEMBL458951
• 4,4-bis(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	91.28%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.86%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.96%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.90%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.94%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.60%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.02%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.54%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	80.67%	87.45%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 24861903
• LOTUS: LTS0211793
• wikiData: Q105218656