[(5S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 6b8e1ddd-5bad-4cfb-8b69-6586748a37fa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(5S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC(=O)C=CC2(C3C1C4CCC(C4(CC3)C)C=C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2CC(=O)C=C[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)C=C)C |
| InChI | InChI=1S/C23H32O3/c1-5-15-6-7-18-21-19(9-11-22(15,18)3)23(4)10-8-17(25)12-16(23)13-20(21)26-14(2)24/h5,8,10,15-16,18-21H,1,6-7,9,11-13H2,2-4H3/t15-,16+,18-,19-,20-,21-,22+,23-/m0/s1 |
| InChI Key | VKYKEEJSGSHATN-UWAPZCHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O3 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(5S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8e5bfa20-86a9-11ee-a55a-9b86b785f767.jpg "2D Structure of [(5S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5642 | 56.42% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6919 | 69.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5633 | 56.33% |
| P-glycoprotein inhibitior | + | 0.6645 | 66.45% |
| P-glycoprotein substrate | - | 0.7319 | 73.19% |
| CYP3A4 substrate | + | 0.7330 | 73.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| CYP3A4 inhibition | - | 0.6882 | 68.82% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.6187 | 61.87% |
| CYP2D6 inhibition | - | 0.9677 | 96.77% |
| CYP1A2 inhibition | - | 0.9083 | 90.83% |
| CYP2C8 inhibition | - | 0.6923 | 69.23% |
| CYP inhibitory promiscuity | - | 0.9310 | 93.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5390 | 53.90% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | + | 0.5817 | 58.17% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.7753 | 77.53% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7088 | 70.88% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5441 | 54.41% |
| skin sensitisation | - | 0.6169 | 61.69% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | III | 0.8226 | 82.26% |
| Estrogen receptor binding | + | 0.8863 | 88.63% |
| Androgen receptor binding | + | 0.6281 | 62.81% |
| Thyroid receptor binding | + | 0.6908 | 69.08% |
| Glucocorticoid receptor binding | + | 0.8695 | 86.95% |
| Aromatase binding | + | 0.6246 | 62.46% |
| PPAR gamma | + | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.7453 | 74.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.18% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.01% | 91.19% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.39% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.08% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.97% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.08% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.31% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.46% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.85% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.90% | 94.23% |
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 | 101959161 |
| LOTUS | LTS0163575 |
| wikiData | Q105288203 |