14beta,17alpha-Pregn-5-en-20-one, 3beta,8,11alpha,12beta,14-pentahydroxy-
| Internal ID | 1656565f-8c6e-4cbd-8865-53bcb9ff6b45 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 1-[(3S,8S,9S,10R,11S,12S,13S,14R,17R)-3,8,11,12,14-pentahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-11(22)14-6-9-21(27)19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26/h4,13-17,23-27H,5-10H2,1-3H3/t13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1 |
| InChI Key | LJLXEAWGZFDUAP-ZYEUKROFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| 17.alpha.-Marsdenin |
| 3,8,11,12,14-Pentahydroxypregn-5-en-20-one # |
| LJLXEAWGZFDUAP-ZYEUKROFSA-N |
| DTXSID901160028 |
| 14.beta.,17.alpha.-Pregn-5-en-20-one, 3.beta.,8,11.alpha.,12.beta.,14-pentahydroxy- |
| 22149-67-3 |
| Pregn-5-en-20-one, 3,8,11,12,14-pentahydroxy-, (3.beta.,11.alpha.,12.beta.,14.beta.,17.alpha.)- |
| Pregn-5-en-20-one, 3,8,11,12,14-pentahydroxy-, (3beta,11alpha,12beta,14beta,17alpha)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.6494 | 64.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7180 | 71.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.6239 | 62.39% |
| P-glycoprotein inhibitior | - | 0.8707 | 87.07% |
| P-glycoprotein substrate | + | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.7983 | 79.83% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.6648 | 66.48% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | + | 0.6685 | 66.85% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6487 | 64.87% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | - | 0.8012 | 80.12% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5887 | 58.87% |
| Acute Oral Toxicity (c) | I | 0.3294 | 32.94% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.7085 | 70.85% |
| Thyroid receptor binding | + | 0.7033 | 70.33% |
| Glucocorticoid receptor binding | + | 0.8624 | 86.24% |
| Aromatase binding | + | 0.6928 | 69.28% |
| PPAR gamma | - | 0.6486 | 64.86% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 97.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.53% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.22% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.74% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15560118 |
| LOTUS | LTS0002471 |
| wikiData | Q105152650 |