Myrothecine E
| Internal ID | 29042882-6b72-4990-ad75-b6a1a3c3f41e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (8R,9S,10R,11R,13R,14S,15S,18R,24R,27S)-10,15,27-trihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.18,11.110,14.01,24.09,18.013,18]dotriaconta-4,22-diene-6,21,26-trione |
| SMILES (Canonical) | CC1(CCC23COC(=O)C=C4CCOC5(C4OC(=O)C5O)CCC=CC(=O)OC6C2(C7(CC1C3OC7C6)O)C)O |
| SMILES (Isomeric) | C[C@@]1(CC[C@]23COC(=O)C=C4CCOC5([C@@H]4OC(=O)[C@H]5O)CCC=CC(=O)O[C@H]6[C@]2([C@@]7(C[C@H]1[C@H]3O[C@@H]7C6)O)C)O |
| InChI | InChI=1S/C29H36O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-23,32,34-35H,4,6-10,12-14H2,1-2H3/t16-,17+,18+,21+,22+,23+,25-,26+,27+,28?,29-/m0/s1 |
| InChI Key | SEKPJWXEBCJPDB-OZMBQXGRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O11 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | - | 0.8056 | 80.56% |
| Blood Brain Barrier | + | 0.5839 | 58.39% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8577 | 85.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5973 | 59.73% |
| BSEP inhibitior | + | 0.9729 | 97.29% |
| P-glycoprotein inhibitior | + | 0.6746 | 67.46% |
| P-glycoprotein substrate | + | 0.7607 | 76.07% |
| CYP3A4 substrate | + | 0.7028 | 70.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.8864 | 88.64% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.5187 | 51.87% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4672 | 46.72% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | + | 0.5297 | 52.97% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5689 | 56.89% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7714 | 77.14% |
| Acute Oral Toxicity (c) | I | 0.3835 | 38.35% |
| Estrogen receptor binding | + | 0.8354 | 83.54% |
| Androgen receptor binding | + | 0.7418 | 74.18% |
| Thyroid receptor binding | - | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.7037 | 70.37% |
| PPAR gamma | + | 0.6124 | 61.24% |
| Honey bee toxicity | - | 0.6859 | 68.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 | 97.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.67% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.33% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.88% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.32% | 89.63% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.31% | 96.39% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.84% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.41% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.46% | 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 | 145720990 |
| LOTUS | LTS0144907 |
| wikiData | Q105251246 |