[6-Acetyloxy-2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxy-5,6-dimethylheptan-3-yl] acetate
| Internal ID | 78a11b1b-6495-46ee-b9f0-6881251ce115 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [6-acetyloxy-2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxy-5,6-dimethylheptan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O6/c1-19(29(4,5)38-21(3)34)17-28(37-20(2)33)32(8,36)27-12-11-25-24-10-9-22-18-23(35)13-15-30(22,6)26(24)14-16-31(25,27)7/h19,22,24-28,36H,9-18H2,1-8H3 |
| InChI Key | RRTSCRXCLAHPNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-Acetyloxy-2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxy-5,6-dimethylheptan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/06d0a080-85c9-11ee-8cd4-8173ecb45e29.jpg "2D Structure of [6-Acetyloxy-2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-hydroxy-5,6-dimethylheptan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.7168 | 71.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8857 | 88.57% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.8683 | 86.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9339 | 93.39% |
| P-glycoprotein inhibitior | + | 0.7273 | 72.73% |
| P-glycoprotein substrate | - | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.7303 | 73.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8505 | 85.05% |
| CYP2C19 inhibition | - | 0.8750 | 87.50% |
| CYP2D6 inhibition | - | 0.9722 | 97.22% |
| CYP1A2 inhibition | - | 0.8791 | 87.91% |
| CYP2C8 inhibition | + | 0.4738 | 47.38% |
| CYP inhibitory promiscuity | - | 0.9437 | 94.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9222 | 92.22% |
| Skin irritation | + | 0.5441 | 54.41% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4344 | 43.44% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5365 | 53.65% |
| skin sensitisation | - | 0.8378 | 83.78% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8925 | 89.25% |
| Acute Oral Toxicity (c) | III | 0.6568 | 65.68% |
| Estrogen receptor binding | + | 0.7456 | 74.56% |
| Androgen receptor binding | + | 0.7666 | 76.66% |
| Thyroid receptor binding | - | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7629 | 76.29% |
| Aromatase binding | + | 0.7219 | 72.19% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.7271 | 72.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.35% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.80% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.08% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.06% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.76% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.72% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.22% | 82.69% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.67% | 92.68% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.05% | 95.89% |
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compound!
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| PubChem | 85192446 |
| LOTUS | LTS0033790 |
| wikiData | Q105244341 |