17-(1-Hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | a0f810b7-baee-4438-9b58-e863a52bddc9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 17-(1-hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3 |
| InChI Key | RWBRUCCWZPSBFC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Delta4-Pregnen-20alpha-ol-3-one |
| 145-15-3 |
| 20-.alpha.-Dihydroprogesterone |
| 20.alpha.-Hydroxypreg-4-en-3-one |
| NSC-68630 |
| Maybridge3_004258 |
| NCIOpen2_008573 |
| Oprea1_049378 |
| BETA-HYDROXYISOVALERICACID |
| 20.alpha.-Hydroxypregnen-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 17-(1-Hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/403a2250-84ea-11ee-b03b-81aa94b55fc6.jpg "2D Structure of 17-(1-Hydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8122 | 81.22% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7226 | 72.26% |
| OATP2B1 inhibitior | - | 0.8865 | 88.65% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7445 | 74.45% |
| P-glycoprotein inhibitior | + | 0.6979 | 69.79% |
| P-glycoprotein substrate | - | 0.8680 | 86.80% |
| CYP3A4 substrate | + | 0.7335 | 73.35% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8094 | 80.94% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.6545 | 65.45% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.7489 | 74.89% |
| CYP2C8 inhibition | - | 0.9523 | 95.23% |
| CYP inhibitory promiscuity | - | 0.8393 | 83.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Warning | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9831 | 98.31% |
| Skin irritation | + | 0.6785 | 67.85% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7261 | 72.61% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.8217 | 82.17% |
| skin sensitisation | - | 0.5450 | 54.50% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9260 | 92.60% |
| Acute Oral Toxicity (c) | III | 0.7929 | 79.29% |
| Estrogen receptor binding | + | 0.8916 | 89.16% |
| Androgen receptor binding | + | 0.8826 | 88.26% |
| Thyroid receptor binding | + | 0.8414 | 84.14% |
| Glucocorticoid receptor binding | + | 0.9213 | 92.13% |
| Aromatase binding | + | 0.5955 | 59.55% |
| PPAR gamma | - | 0.5972 | 59.72% |
| Honey bee toxicity | - | 0.8126 | 81.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 97.13% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.27% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.50% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.88% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.98% | 94.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.70% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.26% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 80.04% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 249866 |
| LOTUS | LTS0041254 |
| wikiData | Q105246433 |