[6-acetyloxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 28bc8439-0668-4ed5-bf1c-b08b2dd42c55 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [6-acetyloxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O6/c1-18(2)14-21(34)17-31(7,35)28-9-8-24-23-16-27(37-20(4)33)26-15-22(36-19(3)32)10-12-29(26,5)25(23)11-13-30(24,28)6/h11,18,22-24,26-28,35H,8-10,12-17H2,1-7H3 |
| InChI Key | WMORCKPJJLAVMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-acetyloxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dbc2bbd0-8687-11ee-ae43-f92d6450528a.jpg "2D Structure of [6-acetyloxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.6509 | 65.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8680 | 86.80% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | - | 0.4078 | 40.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | + | 0.7640 | 76.40% |
| P-glycoprotein substrate | - | 0.5368 | 53.68% |
| CYP3A4 substrate | + | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8029 | 80.29% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | + | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | - | 0.8802 | 88.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6518 | 65.18% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | + | 0.7031 | 70.31% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7341 | 73.41% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | - | 0.7888 | 78.88% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8297 | 82.97% |
| Acute Oral Toxicity (c) | I | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.6680 | 66.80% |
| Thyroid receptor binding | - | 0.4948 | 49.48% |
| Glucocorticoid receptor binding | + | 0.7805 | 78.05% |
| Aromatase binding | + | 0.6585 | 65.85% |
| PPAR gamma | + | 0.6881 | 68.81% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.38% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.89% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.37% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.79% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.31% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.98% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.91% | 94.97% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.88% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.18% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.54% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.31% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.93% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.69% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85845129 |
| LOTUS | LTS0134499 |
| wikiData | Q105308731 |