13-Bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid

Details

• Internal ID: b56095d3-a480-4799-ad5f-0bb5b6f3a7b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid
• SMILES (Canonical): CC(=CCC(=O)C(=C)CC(=O)O)C=CC(C(C)(C=CBr)Cl)Cl
• SMILES (Isomeric): CC(=CCC(=O)C(=C)CC(=O)O)C=CC(C(C)(C=CBr)Cl)Cl
• InChI: InChI=1S/C16H19BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,14H,2,6,10H2,1,3H3,(H,21,22)
• InChI Key: GOWQWBXAQSXSLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉BrCl₂O₃
• Molecular Weight: 410.10 g/mol
• Exact Mass: 407.98946 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.10

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
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.06%	89.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.25%	92.29%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.58%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.88%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.96%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.50%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.50%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.62%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73880650
• LOTUS: LTS0216102
• wikiData: Q105014653