2beta,3beta-Dihydroxy-5alpha-pregnan-16-one
| Internal ID | d0bf0db9-eb40-4c91-b522-d8fbffea54dd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (2S,3R,5S,8R,9S,10S,13S,14S,17R)-17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CCC1C(=O)CC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C |
| SMILES (Isomeric) | CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C |
| InChI | InChI=1S/C21H34O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18-19,23-24H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,18+,19-,20+,21-/m0/s1 |
| InChI Key | RFTIRMPAYWBDKJ-GSTFJIRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5425 | 54.25% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6979 | 69.79% |
| OATP2B1 inhibitior | - | 0.7389 | 73.89% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9764 | 97.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6479 | 64.79% |
| P-glycoprotein inhibitior | - | 0.6885 | 68.85% |
| P-glycoprotein substrate | - | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.6764 | 67.64% |
| CYP2C9 substrate | - | 0.8312 | 83.12% |
| CYP2D6 substrate | - | 0.7607 | 76.07% |
| CYP3A4 inhibition | - | 0.7236 | 72.36% |
| CYP2C9 inhibition | - | 0.8154 | 81.54% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.8087 | 80.87% |
| CYP2C8 inhibition | - | 0.8454 | 84.54% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | + | 0.6047 | 60.47% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6947 | 69.47% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5423 | 54.23% |
| skin sensitisation | - | 0.7182 | 71.82% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8902 | 89.02% |
| Acute Oral Toxicity (c) | III | 0.4562 | 45.62% |
| Estrogen receptor binding | + | 0.8594 | 85.94% |
| Androgen receptor binding | + | 0.7893 | 78.93% |
| Thyroid receptor binding | + | 0.6961 | 69.61% |
| Glucocorticoid receptor binding | + | 0.9169 | 91.69% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | - | 0.7395 | 73.95% |
| Honey bee toxicity | - | 0.7706 | 77.06% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 97.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.07% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.23% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.91% | 97.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.86% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.88% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.67% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.95% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.93% | 96.38% |
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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| PubChem | 101712286 |
| NPASS | NPC21380 |
| LOTUS | LTS0261673 |
| wikiData | Q105235620 |