Myrothecol B
| Internal ID | 3e5445f1-c0e5-4810-be1d-89dd9c107cd8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,5R,6S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h9,15-16,18-19,23-24,26H,1,4-8,10-12H2,2-3H3/t15-,16-,18+,19-,20-,21+,22+/m0/s1 |
| InChI Key | VUZUKTHJOMFUTI-GYMWMDBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9209 | 92.09% |
| Caco-2 | - | 0.5250 | 52.50% |
| Blood Brain Barrier | + | 0.6527 | 65.27% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6590 | 65.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8150 | 81.50% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5174 | 51.74% |
| BSEP inhibitior | - | 0.5402 | 54.02% |
| P-glycoprotein inhibitior | - | 0.8387 | 83.87% |
| P-glycoprotein substrate | - | 0.7266 | 72.66% |
| CYP3A4 substrate | + | 0.6707 | 67.07% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.7846 | 78.46% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.7988 | 79.88% |
| CYP2C8 inhibition | - | 0.5827 | 58.27% |
| CYP inhibitory promiscuity | - | 0.8909 | 89.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.6531 | 65.31% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4092 | 40.92% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6592 | 65.92% |
| Acute Oral Toxicity (c) | III | 0.5457 | 54.57% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | + | 0.8289 | 82.89% |
| Aromatase binding | + | 0.7071 | 70.71% |
| PPAR gamma | - | 0.5517 | 55.17% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9730 | 97.30% |
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 | 97.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.15% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.58% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.41% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.47% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.37% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.55% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.05% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.20% | 82.69% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.87% | 97.50% |
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 | 139583217 |
| LOTUS | LTS0256415 |
| wikiData | Q75057250 |