2',3'-Epoxymyrothecine A
| Internal ID | 6ed80526-71cf-4b4e-a3ee-2d2b9ce6934e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 10,15,28-trihydroxy-10,16-dimethyl-2,5,13,18,25-pentaoxaheptacyclo[22.3.1.111,15.114,17.01,3.07,12.07,16]triaconta-20,23-diene-4,19-dione |
| SMILES (Canonical) | CC1(CCC23COC(=O)C4C5(O4)CCOC(=CCC=CC(=O)OC6C2(C7(CC1C3OC7C6)O)C)C5O)O |
| SMILES (Isomeric) | CC1(CCC23COC(=O)C4C5(O4)CCOC(=CCC=CC(=O)OC6C2(C7(CC1C3OC7C6)O)C)C5O)O |
| InChI | InChI=1S/C27H34O10/c1-23(31)7-8-25-13-34-22(30)21-26(37-21)9-10-33-15(19(26)29)5-3-4-6-18(28)35-16-11-17-27(32,24(16,25)2)12-14(23)20(25)36-17/h4-6,14,16-17,19-21,29,31-32H,3,7-13H2,1-2H3 |
| InChI Key | MFYBFTHFQCQFJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O10 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 10,15,28-trihydroxy-10,16-dimethyl-2,5,13,18,25-pentaoxaheptacyclo[22.3.1.111,15.114,17.01,3.07,12.07,16]triaconta-20,23-diene-4,19-dione |
| 10,15,28-trihydroxy-10,16-dimethyl-2,5,13,18,25-pentaoxaheptacyclo(22.3.1.111,15.114,17.01,3.07,12.07,16)triaconta-20,23-diene-4,19-dione |
| RefChem:80061 |
| CHEBI:199016 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9377 | 93.77% |
| Caco-2 | - | 0.7681 | 76.81% |
| Blood Brain Barrier | + | 0.5697 | 56.97% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8123 | 81.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6924 | 69.24% |
| BSEP inhibitior | + | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | - | 0.4451 | 44.51% |
| P-glycoprotein substrate | + | 0.7236 | 72.36% |
| CYP3A4 substrate | + | 0.6984 | 69.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8524 | 85.24% |
| CYP2C8 inhibition | + | 0.4685 | 46.85% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9436 | 94.36% |
| Skin irritation | - | 0.5684 | 56.84% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5649 | 56.49% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8844 | 88.44% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8660 | 86.60% |
| Acute Oral Toxicity (c) | I | 0.4415 | 44.15% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.7276 | 72.76% |
| Thyroid receptor binding | + | 0.5311 | 53.11% |
| Glucocorticoid receptor binding | + | 0.7725 | 77.25% |
| Aromatase binding | + | 0.7537 | 75.37% |
| PPAR gamma | + | 0.5862 | 58.62% |
| Honey bee toxicity | - | 0.6920 | 69.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.57% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.98% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.47% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.40% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.79% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.89% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.49% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.32% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583574 |
| LOTUS | LTS0252649 |
| wikiData | Q75064062 |