Mirasorvone
| Internal ID | 84824fa4-1c18-4ddc-941c-2c421cfb2034 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-one |
| SMILES (Canonical) | CC12CCC(=O)C=C1C=CC3C2CCC45C3CCC4C(OC5)(C)O |
| SMILES (Isomeric) | C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]45[C@H]3CC[C@@H]4[C@@](OC5)(C)O |
| InChI | InChI=1S/C21H28O3/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-24-20(2,23)18(21)6-5-17(15)21/h3-4,11,15-18,23H,5-10,12H2,1-2H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 |
| InChI Key | WEHXAGWLOMQQNN-SRWWVFQWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,2S,5S,6S,9R,12S,13R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6147 | 61.47% |
| Blood Brain Barrier | - | 0.5895 | 58.95% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8113 | 81.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7474 | 74.74% |
| OATP1B3 inhibitior | + | 0.9710 | 97.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7148 | 71.48% |
| BSEP inhibitior | + | 0.8157 | 81.57% |
| P-glycoprotein inhibitior | - | 0.5730 | 57.30% |
| P-glycoprotein substrate | - | 0.7849 | 78.49% |
| CYP3A4 substrate | + | 0.6753 | 67.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.7479 | 74.79% |
| CYP2C9 inhibition | - | 0.8386 | 83.86% |
| CYP2C19 inhibition | - | 0.7732 | 77.32% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.7355 | 73.55% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.8713 | 87.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9943 | 99.43% |
| Skin irritation | - | 0.6295 | 62.95% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.8324 | 83.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6395 | 63.95% |
| skin sensitisation | - | 0.7834 | 78.34% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6851 | 68.51% |
| Acute Oral Toxicity (c) | III | 0.5380 | 53.80% |
| Estrogen receptor binding | + | 0.8752 | 87.52% |
| Androgen receptor binding | + | 0.7952 | 79.52% |
| Thyroid receptor binding | + | 0.7029 | 70.29% |
| Glucocorticoid receptor binding | + | 0.8970 | 89.70% |
| Aromatase binding | + | 0.6133 | 61.33% |
| PPAR gamma | + | 0.5335 | 53.35% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 96.63% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.95% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.45% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.26% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.03% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.87% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.26% | 98.46% |
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 | 11012895 |
| LOTUS | LTS0025299 |
| wikiData | Q105303008 |