(16-acetyloxy-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl) acetate
| Internal ID | c6ea7b43-0d01-4545-a6a7-5c3ea16cb8b3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (16-acetyloxy-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CCC3C(C2(C=C1)C)CCC4(C3CC(C4C=C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2CCC3C(C2(C=C1)C)CCC4(C3CC(C4C=C)OC(=O)C)C |
| InChI | InChI=1S/C25H36O4/c1-6-20-23(29-16(3)27)14-22-19-8-7-17-13-18(28-15(2)26)9-11-24(17,4)21(19)10-12-25(20,22)5/h6,9,11,17-23H,1,7-8,10,12-14H2,2-5H3 |
| InChI Key | SDRRVWQKNUZPIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (16-acetyloxy-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7e63b020-86fa-11ee-8ff5-63a67aa7febf.jpg "2D Structure of (16-acetyloxy-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5605 | 56.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9088 | 90.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein inhibitior | + | 0.6619 | 66.19% |
| P-glycoprotein substrate | - | 0.6583 | 65.83% |
| CYP3A4 substrate | + | 0.7342 | 73.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.5984 | 59.84% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.9675 | 96.75% |
| CYP1A2 inhibition | - | 0.8964 | 89.64% |
| CYP2C8 inhibition | + | 0.4435 | 44.35% |
| CYP inhibitory promiscuity | - | 0.9435 | 94.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | + | 0.6053 | 60.53% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7381 | 73.81% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7306 | 73.06% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.8273 | 82.73% |
| Estrogen receptor binding | + | 0.8580 | 85.80% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | + | 0.6215 | 62.15% |
| Glucocorticoid receptor binding | + | 0.7799 | 77.99% |
| Aromatase binding | + | 0.6443 | 64.43% |
| PPAR gamma | + | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.5375 | 53.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.79% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.90% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.31% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.17% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.10% | 97.25% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.95% | 94.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.39% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73809206 |
| LOTUS | LTS0136036 |
| wikiData | Q105250799 |