Methyl 4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate

Details

• Internal ID: 54f05a1e-abe0-47ae-8a48-806c82b78368
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: methyl 4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
• SMILES (Canonical): CC1=CCC(C(C1CC=C(C)C)C2=CC=CC=C2)C(=O)OC
• SMILES (Isomeric): CC1=CCC(C(C1CC=C(C)C)C2=CC=CC=C2)C(=O)OC
• InChI: InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(20(21)22-4)19(17)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3
• InChI Key: JNDRXTWHKAHQRQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70

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
CHEMBL221	P23219	Cyclooxygenase-1	97.02%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.50%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.10%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.93%	95.50%
CHEMBL5028	O14672	ADAM10	83.53%	97.50%
CHEMBL240	Q12809	HERG	82.18%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%

Plants that contains it

• Boesenbergia rotunda

Cross-Links

• PubChem: 74337646
• LOTUS: LTS0232235
• wikiData: Q105131846