[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 | 9b1f72cf-90e4-4466-99b2-2a088948ed6a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C30H50O2/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/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21+,24-,25-,26+,27-,28-,29-,30+/m0/s1 |
| InChI Key | JOBAYBRAHVTSSW-VDJOWXGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 8.21 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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/2023/11/8c569f80-80cb-11ee-8966-130ddf01a40b.jpg "2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 | - | 0.5857 | 58.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | + | 0.6629 | 66.29% |
| P-glycoprotein substrate | - | 0.5528 | 55.28% |
| CYP3A4 substrate | + | 0.7473 | 74.73% |
| 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 | - | 0.6251 | 62.51% |
| 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 | - | 0.9310 | 93.10% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3940 | 39.40% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5512 | 55.12% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7003 | 70.03% |
| Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | - | 0.5184 | 51.84% |
| Glucocorticoid receptor binding | + | 0.7279 | 72.79% |
| Aromatase binding | + | 0.5439 | 54.39% |
| PPAR gamma | + | 0.5867 | 58.67% |
| Honey bee toxicity | - | 0.7523 | 75.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5505 | 55.05% |
| 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 | 98.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.59% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.30% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.81% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.84% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.73% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.53% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.01% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
| PubChem | 13019958 |
| LOTUS | LTS0243478 |
| wikiData | Q105132226 |