methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate

Details

• Internal ID: 49b3ab7f-8639-4159-b08b-316504efbd21
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
• SMILES (Canonical): CC1CCC(CC=C1CCC(=O)C)C(=C)C(=O)OC
• SMILES (Isomeric): C[C@H]1CC[C@H](CC=C1CCC(=O)C)C(=C)C(=O)OC
• InChI: InChI=1S/C16H24O3/c1-11-5-7-15(13(3)16(18)19-4)10-9-14(11)8-6-12(2)17/h9,11,15H,3,5-8,10H2,1-2,4H3/t11-,15+/m0/s1
• InChI Key: JZZHOKITGPASIG-XHDPSFHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80

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
CHEMBL4040	P28482	MAP kinase ERK2	99.91%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.15%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.36%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.62%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.47%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.21%	91.19%

Plants that contains it

• Bedfordia salicina

Cross-Links

• PubChem: 163006741
• LOTUS: LTS0122010
• wikiData: Q105137737