1-[(3S,8R,9S,10S,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | 95cb5775-5c12-427b-8b38-7ff2ead927e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 1-[(3S,8R,9S,10S,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-11(23)14-6-8-21(27)15-4-3-12-9-13(24)5-7-20(12,10-22)16(15)17(25)18(26)19(14,21)2/h3,13-18,22,24-27H,4-10H2,1-2H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-/m0/s1 |
| InChI Key | WWPKUIPTUTUKAJ-BPKCHSPYSA-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 | -0.70 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,8R,9S,10S,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/44bc6f20-8670-11ee-81ab-ad720a414ed5.jpg "2D Structure of 1-[(3S,8R,9S,10S,11S,12S,13S,14S,17R)-3,11,12,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.6936 | 69.36% |
| Blood Brain Barrier | + | 0.5863 | 58.63% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8165 | 81.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6443 | 64.43% |
| BSEP inhibitior | + | 0.6530 | 65.30% |
| P-glycoprotein inhibitior | - | 0.8925 | 89.25% |
| P-glycoprotein substrate | + | 0.5407 | 54.07% |
| CYP3A4 substrate | + | 0.6729 | 67.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | - | 0.9635 | 96.35% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.8737 | 87.37% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9316 | 93.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7273 | 72.73% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6631 | 66.31% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5435 | 54.35% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5298 | 52.98% |
| Acute Oral Toxicity (c) | III | 0.7118 | 71.18% |
| Estrogen receptor binding | + | 0.7845 | 78.45% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.6600 | 66.00% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | + | 0.6128 | 61.28% |
| PPAR gamma | - | 0.6972 | 69.72% |
| Honey bee toxicity | - | 0.8139 | 81.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.81% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.41% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.33% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.81% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.55% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.39% | 82.69% |
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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| There are no matching plants. |
| PubChem | 101760030 |
| LOTUS | LTS0105974 |
| wikiData | Q105314200 |