15-beta-Hydroxyprogesterone
| Internal ID | 632cc6b7-850a-48a2-aa43-5a7ed3e330f5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (8R,10R,13S,17S)-17-acetyl-15-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(=O)C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O |
| SMILES (Isomeric) | CC(=O)[C@H]1CC(C2[C@@]1(CCC3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
| InChI | InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18?,19?,20+,21-/m1/s1 |
| InChI Key | LEWIUXKKQXGQRR-CGCHULSDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 15-hydroxy-pregn-4-ene-3,20-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8036 | 80.36% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7800 | 78.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9812 | 98.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8988 | 89.88% |
| P-glycoprotein inhibitior | + | 0.7690 | 76.90% |
| P-glycoprotein substrate | - | 0.7202 | 72.02% |
| CYP3A4 substrate | + | 0.7880 | 78.80% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.8453 | 84.53% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4922 | 49.22% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | + | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.9474 | 94.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6332 | 63.32% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.6580 | 65.80% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8141 | 81.41% |
| Acute Oral Toxicity (c) | III | 0.6968 | 69.68% |
| Estrogen receptor binding | + | 0.9138 | 91.38% |
| Androgen receptor binding | + | 0.8526 | 85.26% |
| Thyroid receptor binding | + | 0.7902 | 79.02% |
| Glucocorticoid receptor binding | + | 0.9189 | 91.89% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | - | 0.7168 | 71.68% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 97.79% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.35% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.28% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.46% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.61% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.93% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.02% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.69% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.56% | 94.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.08% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.56% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46173492 |
| LOTUS | LTS0001952 |
| wikiData | Q104397218 |