[17-(5,6-dimethylhept-4-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 05d2336f-39ed-40a8-a628-aa86e0c2a2af |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [17-(5,6-dimethylhept-4-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CC=C(C)C(C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CC=C(C)C(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C31H50O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h9,11,19,21-22,25-29H,10,12-18H2,1-8H3 |
| InChI Key | ORXXECLZMPJQFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.37 |
| 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)-4,10,13-trimethyl-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/aed29c80-8640-11ee-b2a2-35f7346833b8.jpg "2D Structure of [17-(5,6-dimethylhept-4-en-2-yl)-4,10,13-trimethyl-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 | + | 0.5064 | 50.64% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.8020 | 80.20% |
| P-glycoprotein substrate | - | 0.6328 | 63.28% |
| CYP3A4 substrate | + | 0.6756 | 67.56% |
| 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 | - | 0.7105 | 71.05% |
| 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 | - | 0.9389 | 93.89% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6984 | 69.84% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5972 | 59.72% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8069 | 80.69% |
| Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | - | 0.5924 | 59.24% |
| Thyroid receptor binding | + | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | + | 0.7137 | 71.37% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | + | 0.6677 | 66.77% |
| Honey bee toxicity | - | 0.7519 | 75.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.83% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.99% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.40% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.77% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.39% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.29% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.03% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.00% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.17% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.18% | 98.75% |
| PubChem | 78409249 |
| LOTUS | LTS0043893 |
| wikiData | Q105198582 |