1-O-[(2R)-2,5-dimethylhexyl] 2-O-[(2S)-2,5-dimethylhexyl] benzene-1,2-dicarboxylate

Details

• Internal ID: 0dda15b7-6503-48b9-bd1f-a7d413d3ad99
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 1-O-[(2R)-2,5-dimethylhexyl] 2-O-[(2S)-2,5-dimethylhexyl] benzene-1,2-dicarboxylate
• SMILES (Canonical): CC(C)CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)C
• SMILES (Isomeric): C[C@H](CCC(C)C)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](C)CCC(C)C
• InChI: InChI=1S/C24H38O4/c1-17(2)11-13-19(5)15-27-23(25)21-9-7-8-10-22(21)24(26)28-16-20(6)14-12-18(3)4/h7-10,17-20H,11-16H2,1-6H3/t19-,20+
• InChI Key: ZYGMNEYWBPNMPT-BGYRXZFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.50

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	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.77%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.64%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.21%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.93%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.32%	96.00%

Plants that contains it

• Phyllanthus urinaria

Cross-Links

• PubChem: 163189527
• LOTUS: LTS0081124
• wikiData: Q105386126