(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 91607cf4-41cb-46ae-9b50-bdf37d320671 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3R,5R,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2O)C(=O)CC4C3(CCC(C4)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(=O)C[C@@H]4[C@@]3(CC[C@H](C4)O)C |
| InChI | InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13+,14+,16+,17+,18+,19+/m1/s1 |
| InChI Key | JVEWXTLFKFWQPU-NTVPTJTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,5R,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/07/bda59c20-25b3-11ee-bc4f-5d102d9b1caa.jpg "2D Structure of (3R,5R,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6448 | 64.48% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7121 | 71.21% |
| P-glycoprotein inhibitior | - | 0.7848 | 78.48% |
| P-glycoprotein substrate | - | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.7230 | 72.30% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.9656 | 96.56% |
| CYP2D6 inhibition | - | 0.9709 | 97.09% |
| CYP1A2 inhibition | - | 0.7735 | 77.35% |
| CYP2C8 inhibition | - | 0.9136 | 91.36% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9235 | 92.35% |
| Skin irritation | + | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7641 | 76.41% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6929 | 69.29% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.9138 | 91.38% |
| Androgen receptor binding | + | 0.7954 | 79.54% |
| Thyroid receptor binding | + | 0.7356 | 73.56% |
| Glucocorticoid receptor binding | + | 0.8983 | 89.83% |
| Aromatase binding | + | 0.7755 | 77.55% |
| PPAR gamma | - | 0.7048 | 70.48% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 |
|---|---|---|---|---|
| CHEMBL1871 | P10275 | Androgen Receptor | 92.97% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.92% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.84% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.29% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.73% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.94% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.94% | 95.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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