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

Details

• Internal ID: 3f4122b4-9af3-467c-9d71-313006199a97
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: methyl 3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
• SMILES (Canonical): CC1=CCC(C(C1CC=C(C)C)C(=O)OC)C2=CC=CC=C2
• SMILES (Isomeric): CC1=CCC(C(C1CC=C(C)C)C(=O)OC)C2=CC=CC=C2
• InChI: InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3
• InChI Key: OYRJVROOPLKPTA-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.85%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.63%	96.95%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.06%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.69%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.43%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL5028	O14672	ADAM10	83.88%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.34%	95.50%

Plants that contains it

• Boesenbergia rotunda

Cross-Links

• PubChem: 74337645
• LOTUS: LTS0221169
• wikiData: Q105203503