Columbamide C
| Internal ID | 79bc0025-b3bc-440a-ad80-9bae71961e0b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E)-10,16-dichloro-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-N-methylhexadec-4-enamide |
| SMILES (Canonical) | CN(C(CO)COC)C(=O)CCC=CCCCCC(CCCCCCCl)Cl |
| SMILES (Isomeric) | CN([C@H](CO)COC)C(=O)CC/C=C/CCCCC(CCCCCCCl)Cl |
| InChI | InChI=1S/C21H39Cl2NO3/c1-24(20(17-25)18-27-2)21(26)15-11-6-4-3-5-9-13-19(23)14-10-7-8-12-16-22/h4,6,19-20,25H,3,5,7-18H2,1-2H3/b6-4+/t19?,20-/m1/s1 |
| InChI Key | HFTYBOHUADLAJY-KRTLOWCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H39Cl2NO3 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 423.2306995 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| DTXSID701335172 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | - | 0.6905 | 69.05% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6310 | 63.10% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7658 | 76.58% |
| P-glycoprotein inhibitior | - | 0.6056 | 60.56% |
| P-glycoprotein substrate | - | 0.7164 | 71.64% |
| CYP3A4 substrate | + | 0.6689 | 66.89% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.8724 | 87.24% |
| CYP2C19 inhibition | - | 0.7932 | 79.32% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.6315 | 63.15% |
| CYP2C8 inhibition | - | 0.7998 | 79.98% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6717 | 67.17% |
| Carcinogenicity (trinary) | Non-required | 0.5310 | 53.10% |
| Eye corrosion | - | 0.9178 | 91.78% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.8191 | 81.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7020 | 70.20% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5646 | 56.46% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5800 | 58.00% |
| Acute Oral Toxicity (c) | III | 0.5618 | 56.18% |
| Estrogen receptor binding | + | 0.7042 | 70.42% |
| Androgen receptor binding | - | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.6700 | 67.00% |
| Aromatase binding | - | 0.5903 | 59.03% |
| PPAR gamma | + | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.8546 | 85.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5745 | 57.45% |
| Fish aquatic toxicity | - | 0.5445 | 54.45% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.83% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.31% | 89.34% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.68% | 93.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.43% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.01% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.66% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.23% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.62% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.62% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.92% | 96.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.56% | 86.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.28% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.12% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 145740399 |
| LOTUS | LTS0112457 |
| wikiData | Q104202973 |