[17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | e84bdc4b-f57e-4046-9836-3cf0455c79f2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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/h8,11,19,21,23-24,26-28H,9-10,12-18H2,1-7H3 |
| InChI Key | LUOBDEOJHQRJGX-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 | 8.60 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a55233a0-862a-11ee-8365-35aaaabe4a38.jpg "2D Structure of [17-(5,6-dimethylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5311 | 53.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein substrate | - | 0.6613 | 66.13% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8659 | 86.59% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | + | 0.6666 | 66.66% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | - | 0.7401 | 74.01% |
| CYP inhibitory promiscuity | - | 0.6517 | 65.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4964 | 49.64% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7057 | 70.57% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
| Estrogen receptor binding | + | 0.8632 | 86.32% |
| Androgen receptor binding | - | 0.5745 | 57.45% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.7379 | 73.79% |
| Aromatase binding | - | 0.5194 | 51.94% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.7516 | 75.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.15% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.64% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.61% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.01% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.74% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.68% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.58% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.33% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.07% | 94.75% |
| PubChem | 163073382 |
| LOTUS | LTS0190875 |
| wikiData | Q105157568 |