(2S,5S)-5-methyl-2-(4-methylphenyl)heptan-4-one

Details

• Internal ID: c1007f5b-cc17-4872-b367-caadc1442f59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (2S,5S)-5-methyl-2-(4-methylphenyl)heptan-4-one
• SMILES (Canonical): CCC(C)C(=O)CC(C)C1=CC=C(C=C1)C
• SMILES (Isomeric): CC[C@H](C)C(=O)C[C@H](C)C1=CC=C(C=C1)C
• InChI: InChI=1S/C15H22O/c1-5-12(3)15(16)10-13(4)14-8-6-11(2)7-9-14/h6-9,12-13H,5,10H2,1-4H3/t12-,13-/m0/s1
• InChI Key: BPUHZTMIPYLURP-STQMWFEESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.90

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
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.26%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.26%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.00%	93.65%
CHEMBL4072	P07858	Cathepsin B	81.96%	93.67%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.39%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.13%	96.00%

Plants that contains it

• Lychnophora ericoides

Cross-Links

• PubChem: 163103560
• LOTUS: LTS0072240
• wikiData: Q103817953