Myriaporone 3
| Internal ID | 2aab55d0-c821-4551-bd01-7f5504231636 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2R,3S)-1-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one |
| SMILES (Canonical) | CCC1(CC(C(CO1)C(=O)C(CO)C(C2(C(O2)C(C)C=CC)C)O)O)O |
| SMILES (Isomeric) | CCC1(C[C@@H]([C@@H](CO1)C(=O)[C@H](CO)[C@@H]([C@@]2([C@H](O2)[C@@H](C)/C=C\C)C)O)O)O |
| InChI | InChI=1S/C19H32O7/c1-5-7-11(3)17-18(4,26-17)16(23)12(9-20)15(22)13-10-25-19(24,6-2)8-14(13)21/h5,7,11-14,16-17,20-21,23-24H,6,8-10H2,1-4H3/b7-5-/t11-,12-,13+,14-,16-,17+,18+,19?/m0/s1 |
| InChI Key | VJPJOSSWTOMULO-UGGJLBIYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H32O7 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEBI:66422 |
| DTXSID401043695 |
| Q27134979 |
| 177481-40-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6369 | 63.69% |
| Caco-2 | - | 0.6438 | 64.38% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7007 | 70.07% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6090 | 60.90% |
| P-glycoprotein inhibitior | - | 0.7313 | 73.13% |
| P-glycoprotein substrate | + | 0.5078 | 50.78% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8414 | 84.14% |
| CYP2C9 inhibition | - | 0.8960 | 89.60% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.7450 | 74.50% |
| CYP inhibitory promiscuity | - | 0.9720 | 97.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9870 | 98.70% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7890 | 78.90% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6308 | 63.08% |
| Acute Oral Toxicity (c) | III | 0.5439 | 54.39% |
| Estrogen receptor binding | + | 0.7462 | 74.62% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.6109 | 61.09% |
| Glucocorticoid receptor binding | + | 0.7071 | 70.71% |
| Aromatase binding | + | 0.5909 | 59.09% |
| PPAR gamma | + | 0.5705 | 57.05% |
| Honey bee toxicity | - | 0.7349 | 73.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7173 | 71.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.46% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.25% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.54% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.11% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.06% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.34% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.84% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.22% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.03% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.85% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.73% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.63% | 89.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.06% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.95% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.47% | 97.14% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.15% | 98.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71306325 |
| LOTUS | LTS0265544 |
| wikiData | Q27134979 |