[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | f49896fc-e77e-49f2-890e-722c0f85001b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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)CCCC(C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)24-13-14-26-23-11-12-25-21(4)28(32-22(5)31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-21,24-28H,8-10,12-18H2,1-7H3/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | SQJKDEQVXPFQGL-MTFRKTCUSA-N |
| Popularity | 1 reference 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 | 9.30 |
| 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,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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/f73bcd80-8585-11ee-97d4-7bf7b8f69303.jpg "2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-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 | + | 0.5390 | 53.90% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6637 | 66.37% |
| OATP2B1 inhibitior | - | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8614 | 86.14% |
| P-glycoprotein inhibitior | + | 0.6925 | 69.25% |
| P-glycoprotein substrate | + | 0.5136 | 51.36% |
| CYP3A4 substrate | + | 0.6856 | 68.56% |
| 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 | - | 0.7867 | 78.67% |
| 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 | - | 0.9259 | 92.59% |
| Skin irritation | + | 0.5372 | 53.72% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7387 | 73.87% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5832 | 58.32% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7852 | 78.52% |
| Acute Oral Toxicity (c) | III | 0.8629 | 86.29% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | - | 0.6202 | 62.02% |
| Thyroid receptor binding | + | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
| Aromatase binding | - | 0.5709 | 57.09% |
| PPAR gamma | + | 0.5585 | 55.85% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6605 | 66.05% |
| 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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.17% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.11% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.89% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.43% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.08% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| PubChem | 163034381 |
| LOTUS | LTS0014587 |
| wikiData | Q105257980 |