[17-(5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 2927d405-eedc-4010-a5ff-127a4039def5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,20-21,24-28H,1,8-9,11-18H2,2-7H3 |
| InChI Key | LGWPVSYEGQFZII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a48b4b60-8604-11ee-b1d0-9756aa87211e.jpg "2D Structure of [17-(5,6-dimethylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5968 | 59.68% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5456 | 54.56% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | - | 0.5062 | 50.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | + | 0.6754 | 67.54% |
| P-glycoprotein substrate | - | 0.5166 | 51.66% |
| CYP3A4 substrate | + | 0.7446 | 74.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7369 | 73.69% |
| CYP2C9 inhibition | - | 0.8906 | 89.06% |
| CYP2C19 inhibition | + | 0.6588 | 65.88% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8541 | 85.41% |
| CYP2C8 inhibition | + | 0.4695 | 46.95% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4925 | 49.25% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | + | 0.5316 | 53.16% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6844 | 68.44% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5512 | 55.12% |
| skin sensitisation | + | 0.4826 | 48.26% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6323 | 63.23% |
| Acute Oral Toxicity (c) | III | 0.8944 | 89.44% |
| Estrogen receptor binding | + | 0.8183 | 81.83% |
| Androgen receptor binding | + | 0.6029 | 60.29% |
| Thyroid receptor binding | - | 0.5150 | 51.50% |
| Glucocorticoid receptor binding | + | 0.7699 | 76.99% |
| Aromatase binding | + | 0.6315 | 63.15% |
| PPAR gamma | + | 0.6034 | 60.34% |
| Honey bee toxicity | - | 0.7546 | 75.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.87% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.34% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.07% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.08% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.99% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.39% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.91% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.74% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.29% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.06% | 98.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.53% | 94.62% |
| PubChem | 78409704 |
| LOTUS | LTS0261913 |
| wikiData | Q105151609 |