15-(5,6-Dimethylhept-3-en-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | d77a7550-bee9-49d6-adf4-65c15266cbfc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 15-(5,6-dimethylhept-3-en-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3 |
| InChI Key | SXXIPQYFYIDVCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5a7cbd50-85a7-11ee-a0ea-83d205f49bbe.jpg "2D Structure of 15-(5,6-Dimethylhept-3-en-2-yl)-5,18-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5494 | 54.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.9657 | 96.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4940 | 49.40% |
| P-glycoprotein inhibitior | - | 0.5414 | 54.14% |
| P-glycoprotein substrate | + | 0.5306 | 53.06% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | - | 0.7468 | 74.68% |
| CYP2C9 inhibition | - | 0.7541 | 75.41% |
| CYP2C19 inhibition | - | 0.7963 | 79.63% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.5699 | 56.99% |
| CYP2C8 inhibition | - | 0.5838 | 58.38% |
| CYP inhibitory promiscuity | - | 0.9182 | 91.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6101 | 61.01% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | + | 0.5277 | 52.77% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4131 | 41.31% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5048 | 50.48% |
| skin sensitisation | - | 0.7404 | 74.04% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | I | 0.3906 | 39.06% |
| Estrogen receptor binding | + | 0.8184 | 81.84% |
| Androgen receptor binding | + | 0.7715 | 77.15% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | + | 0.6908 | 69.08% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | + | 0.5467 | 54.67% |
| Honey bee toxicity | - | 0.6427 | 64.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 97.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.57% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.43% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.74% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.90% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.99% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.99% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.08% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.09% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.20% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73315287 |
| LOTUS | LTS0172236 |
| wikiData | Q104197761 |