[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R,5R)-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 | 7bcbf044-73ef-40c7-96d5-3f40054bdf95 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R,5R)-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O4/c1-19(2)20(3)9-10-21(4)25-13-14-26-24-11-12-28-30(36-23(6)34)29(35-22(5)33)16-18-32(28,8)27(24)15-17-31(25,26)7/h12,19-21,24-27,29-30H,9-11,13-18H2,1-8H3/t20-,21-,24+,25-,26+,27+,29+,30-,31-,32-/m1/s1 |
| InChI Key | XKKKGVMKVHSPST-MLDZEZJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O4 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R,5R)-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/b03b4dc0-8542-11ee-99df-171c3c16d4cb.jpg "2D Structure of [(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R,5R)-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 | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6726 | 67.26% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8322 | 83.22% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | - | 0.3691 | 36.91% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9474 | 94.74% |
| P-glycoprotein inhibitior | + | 0.7773 | 77.73% |
| P-glycoprotein substrate | - | 0.5746 | 57.46% |
| CYP3A4 substrate | + | 0.7412 | 74.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7717 | 77.17% |
| CYP2C9 inhibition | - | 0.8414 | 84.14% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.9510 | 95.10% |
| CYP2C8 inhibition | - | 0.6292 | 62.92% |
| CYP inhibitory promiscuity | - | 0.7852 | 78.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | + | 0.5633 | 56.33% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4012 | 40.12% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5666 | 56.66% |
| skin sensitisation | - | 0.7041 | 70.41% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7233 | 72.33% |
| Acute Oral Toxicity (c) | III | 0.5075 | 50.75% |
| Estrogen receptor binding | + | 0.7651 | 76.51% |
| Androgen receptor binding | + | 0.7378 | 73.78% |
| Thyroid receptor binding | - | 0.5747 | 57.47% |
| Glucocorticoid receptor binding | + | 0.6953 | 69.53% |
| Aromatase binding | + | 0.5934 | 59.34% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.7381 | 73.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.91% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.63% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.05% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.98% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.83% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.35% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.23% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 82.30% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.65% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163029122 |
| LOTUS | LTS0166242 |
| wikiData | Q105329522 |