(3S,4R)-5,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylpentan-1-ol

Details

• Internal ID: f67eb224-be4f-458c-a375-65f1c4fcf206
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: (3S,4R)-5,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylpentan-1-ol
• SMILES (Canonical): CC(CCO)C(C)C(C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2)OC)OC
• SMILES (Isomeric): C[C@@H](CCO)[C@@H](C)C(C1=CC(=C(C=C1)OC)OC)C2=CC(=C(C=C2)OC)OC
• InChI: InChI=1S/C23H32O5/c1-15(11-12-24)16(2)23(17-7-9-19(25-3)21(13-17)27-5)18-8-10-20(26-4)22(14-18)28-6/h7-10,13-16,23-24H,11-12H2,1-6H3/t15-,16+/m0/s1
• InChI Key: PLIRGXSBVYCXHC-JKSUJKDBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₅
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.22497412 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.80

Synonyms

There are no found synonyms.

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	97.80%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.11%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.81%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.18%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	87.74%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.03%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.12%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.56%	98.75%
CHEMBL2885	P07451	Carbonic anhydrase III	84.69%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.10%	91.11%
CHEMBL4208	P20618	Proteasome component C5	83.56%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	82.41%	93.31%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 162999361
• LOTUS: LTS0217310
• wikiData: Q105210952