[(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
| Internal ID | 8dc5cb56-9cdd-4698-bcb3-6dd79baf4911 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CCC2C3C1C4(CCC(=O)C=C4CC3)C)C=C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@H]2[C@H]3[C@H]1[C@]4(CCC(=O)C=C4CC3)C)C=C)C |
| InChI | InChI=1S/C23H32O3/c1-5-15-7-9-19-18-8-6-16-12-17(25)10-11-22(16,3)21(18)20(26-14(2)24)13-23(15,19)4/h5,12,15,18-21H,1,6-11,13H2,2-4H3/t15-,18-,19-,20+,21+,22-,23+/m0/s1 |
| InChI Key | QCQFIWFIKNLLNQ-ZYUGUYOHSA-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 | 4.60 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cf570a60-8581-11ee-b606-e5fc97c776e1.jpg "2D Structure of [(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7006 | 70.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.8836 | 88.36% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9111 | 91.11% |
| P-glycoprotein inhibitior | + | 0.7439 | 74.39% |
| P-glycoprotein substrate | - | 0.7902 | 79.02% |
| CYP3A4 substrate | + | 0.7642 | 76.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7365 | 73.65% |
| CYP2C9 inhibition | - | 0.8259 | 82.59% |
| CYP2C19 inhibition | - | 0.5398 | 53.98% |
| CYP2D6 inhibition | - | 0.9575 | 95.75% |
| CYP1A2 inhibition | - | 0.8557 | 85.57% |
| CYP2C8 inhibition | - | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | - | 0.8659 | 86.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4777 | 47.77% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | + | 0.5911 | 59.11% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7403 | 74.03% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.6047 | 60.47% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5724 | 57.24% |
| Acute Oral Toxicity (c) | III | 0.8597 | 85.97% |
| Estrogen receptor binding | + | 0.8860 | 88.60% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | + | 0.7696 | 76.96% |
| Glucocorticoid receptor binding | + | 0.9052 | 90.52% |
| Aromatase binding | + | 0.7324 | 73.24% |
| PPAR gamma | + | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.6389 | 63.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 97.84% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.74% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.66% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.26% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.14% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.54% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.34% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.62% | 94.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.39% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.32% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.25% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
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 | 162849328 |
| LOTUS | LTS0239227 |
| wikiData | Q105218463 |