Microtermolide A
| Internal ID | 670e5396-75a9-45b0-b9e2-a9c1e50c7e56 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9E,14R,15R)-14-(2-hydroxyethyl)-6-methyl-11-methylidene-15-[(2R)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone |
| SMILES (Canonical) | CCCC(C)C1C(C(=O)NC(=C)C=CC(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C)CCO |
| SMILES (Isomeric) | CCC[C@@H](C)[C@@H]1[C@H](C(=O)NC(=C)/C=C/C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C)CCO |
| InChI | InChI=1S/C23H37N3O6/c1-7-8-14(4)20-17(11-12-27)22(30)24-15(5)9-10-18(28)25-16(6)21(29)26-19(13(2)3)23(31)32-20/h9-10,13-14,16-17,19-20,27H,5,7-8,11-12H2,1-4,6H3,(H,24,30)(H,25,28)(H,26,29)/b10-9+/t14-,16+,17-,19-,20-/m1/s1 |
| InChI Key | ODXMNBRNTDMSJW-ZAZPAPLLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H37N3O6 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.26823591 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| RefChem:925876 |
| (3R,6S,9E,14R,15R)-14-(2-hydroxyethyl)-6-methyl-11-methylidene-15-((2R)-pentan-2-yl)-3-propan-2-yl-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8479 | 84.79% |
| Caco-2 | - | 0.7328 | 73.28% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7103 | 71.03% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8409 | 84.09% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6195 | 61.95% |
| P-glycoprotein inhibitior | - | 0.5114 | 51.14% |
| P-glycoprotein substrate | + | 0.6186 | 61.86% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | + | 0.7284 | 72.84% |
| CYP2C9 inhibition | - | 0.8453 | 84.53% |
| CYP2C19 inhibition | - | 0.8691 | 86.91% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.8624 | 86.24% |
| CYP2C8 inhibition | - | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.9771 | 97.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5917 | 59.17% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6344 | 63.44% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5590 | 55.90% |
| skin sensitisation | - | 0.8462 | 84.62% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.8375 | 83.75% |
| Acute Oral Toxicity (c) | III | 0.6456 | 64.56% |
| Estrogen receptor binding | + | 0.6284 | 62.84% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.5423 | 54.23% |
| Glucocorticoid receptor binding | + | 0.6593 | 65.93% |
| Aromatase binding | + | 0.5601 | 56.01% |
| PPAR gamma | + | 0.6207 | 62.07% |
| Honey bee toxicity | - | 0.8558 | 85.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8300 | 83.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.37% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.99% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.19% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.16% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.77% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.71% | 98.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.14% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.75% | 89.63% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.21% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.26% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.56% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.81% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.05% | 97.09% |
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 | 60149579 |
| LOTUS | LTS0128165 |
| wikiData | Q105190094 |