[(3S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 74b8522b-eb62-431b-8e19-492692dbab09 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(3S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C=C2CC(CCC2(C3C1C4CCC(C4(CC3)C)C=C)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C=C2C[C@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)C=C)C)O |
| InChI | InChI=1S/C23H34O3/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/h5,13,15,17-21,25H,1,6-12H2,2-4H3/t15-,17-,18-,19-,20+,21-,22+,23-/m0/s1 |
| InChI Key | BMLPQOKRWPIIGT-OFBJMJJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O3 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/926509b0-853e-11ee-8f56-ebdf0bd97508.jpg "2D Structure of [(3S,7S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6270 | 62.70% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7693 | 76.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5899 | 58.99% |
| P-glycoprotein inhibitior | - | 0.5787 | 57.87% |
| P-glycoprotein substrate | - | 0.6689 | 66.89% |
| CYP3A4 substrate | + | 0.7353 | 73.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | - | 0.8508 | 85.08% |
| CYP2C19 inhibition | - | 0.8310 | 83.10% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9082 | 90.82% |
| CYP2C8 inhibition | - | 0.5962 | 59.62% |
| CYP inhibitory promiscuity | - | 0.9393 | 93.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5014 | 50.14% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | + | 0.6497 | 64.97% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.6953 | 69.53% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7315 | 73.15% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5614 | 56.14% |
| skin sensitisation | - | 0.6361 | 63.61% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.5216 | 52.16% |
| Estrogen receptor binding | + | 0.8383 | 83.83% |
| Androgen receptor binding | + | 0.6247 | 62.47% |
| Thyroid receptor binding | + | 0.6436 | 64.36% |
| Glucocorticoid receptor binding | + | 0.8251 | 82.51% |
| Aromatase binding | - | 0.5304 | 53.04% |
| PPAR gamma | + | 0.5562 | 55.62% |
| Honey bee toxicity | - | 0.6466 | 64.66% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.82% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.49% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.06% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.00% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.20% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.06% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 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 | 10642165 |
| LOTUS | LTS0227694 |
| wikiData | Q104938451 |