(3R,5S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
| Internal ID | eb152b5a-5018-45e4-b325-73fc2e61e3dd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3R,5S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14+,15-,16-,17-,18-,19-/m0/s1 |
| InChI Key | RZFGPAMUAXASRE-TZLOTAHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H30O2 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,5S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/236443f0-85f0-11ee-b212-3ba41a64fe4b.jpg "2D Structure of (3R,5S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.7456 | 74.56% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4948 | 49.48% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9632 | 96.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5849 | 58.49% |
| BSEP inhibitior | - | 0.6138 | 61.38% |
| P-glycoprotein inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein substrate | - | 0.7650 | 76.50% |
| CYP3A4 substrate | + | 0.7374 | 73.74% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7305 | 73.05% |
| CYP3A4 inhibition | - | 0.8513 | 85.13% |
| CYP2C9 inhibition | - | 0.9356 | 93.56% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | + | 0.6363 | 63.63% |
| CYP2C8 inhibition | - | 0.8080 | 80.80% |
| CYP inhibitory promiscuity | - | 0.8353 | 83.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4588 | 45.88% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9894 | 98.94% |
| Skin irritation | + | 0.5828 | 58.28% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5638 | 56.38% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | - | 0.5314 | 53.14% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8934 | 89.34% |
| Acute Oral Toxicity (c) | III | 0.7842 | 78.42% |
| Estrogen receptor binding | + | 0.9054 | 90.54% |
| Androgen receptor binding | + | 0.8441 | 84.41% |
| Thyroid receptor binding | + | 0.7239 | 72.39% |
| Glucocorticoid receptor binding | + | 0.8476 | 84.76% |
| Aromatase binding | + | 0.7416 | 74.16% |
| PPAR gamma | - | 0.6340 | 63.40% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 | 97.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.68% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.49% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.79% | 95.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.63% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.48% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.82% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 85.72% | 96.01% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.13% | 98.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.52% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.14% | 92.94% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.62% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.22% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.08% | 90.17% |
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 | 124350755 |
| LOTUS | LTS0227411 |
| wikiData | Q105248351 |