Columbamide A

Details

• Internal ID: dace4da9-7149-40ab-9eb2-7278fa62a413
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: [(2S)-2-[[(E)-10,16-dichlorohexadec-4-enoyl]-methylamino]-3-methoxypropyl] acetate
• InChI: InChI=1S/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/m0/s1
• InChI Key: VFUSKSIAISUKGN-DUNCQPMOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₁Cl₂NO₄
• Molecular Weight: 466.50 g/mol
• Exact Mass: 465.2412642 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.20

Synonyms

• CHEMBL3597330
• DTXSID501047557
• BDBM50108988

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL218	P21554	Cannabinoid CB1 receptor	590 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.66%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.27%	89.34%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.70%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.87%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.44%	98.75%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.82%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.60%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.61%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.74%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	85.25%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.26%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.10%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.56%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	81.43%	87.45%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.90%	86.67%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.85%	96.25%
CHEMBL1829	O15379	Histone deacetylase 3	80.36%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122183469
• LOTUS: LTS0181236
• wikiData: Q104203104