Tenacibactin D
| Internal ID | 939be6ec-8cf6-403f-83d7-1dfcbc843b47 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentyl]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H54N6O8/c1-23(2)22-28(39)34(42)21-11-5-8-18-31-25(36)13-15-27(38)33(41)20-10-4-7-17-30-24(35)12-14-26(37)32(40)19-9-3-6-16-29/h23,40-42H,3-22,29H2,1-2H3,(H,30,35)(H,31,36) |
| InChI Key | PEWTWABSZJRYMI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H54N6O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.40031270 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 25 |
| CHEMBL225448 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4653 | 46.53% |
| Caco-2 | - | 0.8509 | 85.09% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5754 | 57.54% |
| OATP2B1 inhibitior | + | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5885 | 58.85% |
| P-glycoprotein inhibitior | + | 0.6857 | 68.57% |
| P-glycoprotein substrate | + | 0.5683 | 56.83% |
| CYP3A4 substrate | + | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.7038 | 70.38% |
| CYP2C9 inhibition | - | 0.8641 | 86.41% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | - | 0.9618 | 96.18% |
| CYP inhibitory promiscuity | - | 0.9843 | 98.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5348 | 53.48% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.8865 | 88.65% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5470 | 54.70% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.6138 | 61.38% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.5891 | 58.91% |
| Aromatase binding | + | 0.6336 | 63.36% |
| PPAR gamma | + | 0.6048 | 60.48% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6402 | 64.02% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.21% | 97.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.58% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.04% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.21% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.17% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.27% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.10% | 90.17% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.23% | 96.28% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.90% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.66% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.65% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.51% | 90.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.90% | 89.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.00% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.50% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.50% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.42% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.41% | 93.18% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.09% | 92.26% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.08% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.00% | 91.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.27% | 96.25% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.06% | 86.67% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.10% | 95.55% |
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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| There are no matching plants. |
| PubChem | 16216156 |
| LOTUS | LTS0139797 |
| wikiData | Q77374274 |