Myrothecol D
| Internal ID | 1d35de8c-9653-4b91-aeb3-6efce8cdb152 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [(1R,4aR,5S,8aR)-5-[[(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-14-6-7-18-22(3,13-29-15(2)26)8-5-9-23(18,4)17(14)11-24-19(27)10-16(12-25)20(28)21(24)30-24/h10,17-18,20-21,25,28H,1,5-9,11-13H2,2-4H3/t17-,18-,20+,21-,22-,23+,24+/m0/s1 |
| InChI Key | RNYUTVWIONIUFX-QINXDYJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL3353334 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8496 | 84.96% |
| Caco-2 | - | 0.6256 | 62.56% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.8958 | 89.58% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5548 | 55.48% |
| BSEP inhibitior | + | 0.8182 | 81.82% |
| P-glycoprotein inhibitior | - | 0.6031 | 60.31% |
| P-glycoprotein substrate | - | 0.6455 | 64.55% |
| CYP3A4 substrate | + | 0.6952 | 69.52% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8965 | 89.65% |
| CYP3A4 inhibition | - | 0.7246 | 72.46% |
| CYP2C9 inhibition | - | 0.6978 | 69.78% |
| CYP2C19 inhibition | - | 0.7967 | 79.67% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.7906 | 79.06% |
| CYP2C8 inhibition | + | 0.5266 | 52.66% |
| CYP inhibitory promiscuity | - | 0.9048 | 90.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7028 | 70.28% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.6231 | 62.31% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4510 | 45.10% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7624 | 76.24% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.5363 | 53.63% |
| Estrogen receptor binding | + | 0.7963 | 79.63% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | + | 0.5386 | 53.86% |
| Glucocorticoid receptor binding | + | 0.7907 | 79.07% |
| Aromatase binding | + | 0.7316 | 73.16% |
| PPAR gamma | - | 0.5172 | 51.72% |
| Honey bee toxicity | - | 0.7672 | 76.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.97% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.41% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.78% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.44% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.56% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.30% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.73% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
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 | 118719542 |
| LOTUS | LTS0095352 |
| wikiData | Q77515441 |