Antibiotic TPU-0037-C
| Internal ID | 24295a18-32da-48a0-a057-00bd6c347938 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 2-[(4E,8E,12E,16E)-21-[1-[(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-11,17,19-trimethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H72N4O9/c1-27(38(54)15-7-12-32(51)11-6-13-34(53)25-31-10-9-23-50(31)45(47)48)17-20-33(52)21-18-28(2)42(57)29(3)19-22-36-30(4)24-35-37(14-8-16-39(35)55)46(36,5)43(58)41-40(56)26-49-44(41)59/h6-7,11,15,17-18,20,24,27,29,31-39,42,51-55,57-58H,8-10,12-14,16,19,21-23,25-26H2,1-5H3,(H3,47,48)(H,49,59)/b11-6+,15-7+,20-17+,28-18+,43-41? |
| InChI Key | ABOXJBHGJDKUNW-HBVXYWQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H72N4O9 |
| Molecular Weight | 825.10 g/mol |
| Exact Mass | 824.52992989 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 19 |
| TPU-0037-C |
| 485815-61-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9286 | 92.86% |
| Caco-2 | - | 0.8568 | 85.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4999 | 49.99% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6791 | 67.91% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.7378 | 73.78% |
| P-glycoprotein substrate | + | 0.8134 | 81.34% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.8485 | 84.85% |
| CYP2C9 inhibition | - | 0.8078 | 80.78% |
| CYP2C19 inhibition | - | 0.7782 | 77.82% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.8490 | 84.90% |
| CYP2C8 inhibition | + | 0.7073 | 70.73% |
| CYP inhibitory promiscuity | - | 0.9259 | 92.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.7513 | 75.13% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.5678 | 56.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7120 | 71.20% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8397 | 83.97% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9171 | 91.71% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.8143 | 81.43% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.5573 | 55.73% |
| Glucocorticoid receptor binding | + | 0.7371 | 73.71% |
| Aromatase binding | + | 0.5617 | 56.17% |
| PPAR gamma | + | 0.7767 | 77.67% |
| Honey bee toxicity | - | 0.6830 | 68.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8024 | 80.24% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.82% | 96.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.10% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.54% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.19% | 97.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.44% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.20% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.97% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.27% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.45% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.28% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.64% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.47% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.24% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.95% | 90.24% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.87% | 94.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.51% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.10% | 98.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.07% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.05% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.75% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.74% | 90.08% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.27% | 97.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586149 |
| LOTUS | LTS0069944 |
| wikiData | Q77499928 |