tenacibactin C
| Internal ID | 4b4d1bf0-ae92-49ef-a82b-634f2e6a8810 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids |
| IUPAC Name | 4-[5-[hydroxy-[4-[5-[hydroxy(3-methylbutanoyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylamino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C)CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)O)O)O |
| InChI | InChI=1S/C23H42N4O8/c1-18(2)17-22(31)27(35)16-8-4-6-13-24-19(28)9-11-21(30)26(34)15-7-3-5-14-25-20(29)10-12-23(32)33/h18,34-35H,3-17H2,1-2H3,(H,24,28)(H,25,29)(H,32,33) |
| InChI Key | JNJGHWCLIHDZDM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H42N4O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.30026431 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 20 |
| CHEMBL224373 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6093 | 60.93% |
| Caco-2 | - | 0.8344 | 83.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7266 | 72.66% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5853 | 58.53% |
| P-glycoprotein inhibitior | - | 0.4379 | 43.79% |
| P-glycoprotein substrate | - | 0.5358 | 53.58% |
| CYP3A4 substrate | + | 0.5673 | 56.73% |
| CYP2C9 substrate | + | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.8735 | 87.35% |
| CYP3A4 inhibition | - | 0.8267 | 82.67% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.9111 | 91.11% |
| CYP2C8 inhibition | - | 0.9676 | 96.76% |
| CYP inhibitory promiscuity | - | 0.9804 | 98.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5196 | 51.96% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.8781 | 87.81% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8613 | 86.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5438 | 54.38% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6550 | 65.50% |
| Acute Oral Toxicity (c) | III | 0.5939 | 59.39% |
| Estrogen receptor binding | + | 0.7016 | 70.16% |
| Androgen receptor binding | + | 0.5407 | 54.07% |
| Thyroid receptor binding | + | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.5590 | 55.90% |
| Aromatase binding | + | 0.5824 | 58.24% |
| PPAR gamma | + | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6720 | 67.20% |
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 | 99.12% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.94% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.58% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.89% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.71% | 97.29% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.41% | 92.26% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.76% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.88% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.51% | 85.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.11% | 93.10% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.51% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.48% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.43% | 89.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.35% | 96.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.27% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.92% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.93% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.42% | 90.08% |
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 | 16216279 |
| LOTUS | LTS0056085 |
| wikiData | Q75058459 |