(5R,8S,9S,10S,13R,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
| Internal ID | b05ef7d5-5acb-4b8e-98b8-792eb027ff25 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5R,8S,9S,10S,13R,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| SMILES (Canonical) | CC12CCC3C(C1CC(C2)O)C(=O)CC4C3(CCC(=O)C4)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)C(=O)C[C@@H]4[C@@]3(CCC(=O)C4)C |
| InChI | InChI=1S/C19H28O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13+,14+,15+,17-,18-,19+/m1/s1 |
| InChI Key | QISMGWFBZFTTPB-IZDXYOOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5R,8S,9S,10S,13R,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/07/d9345580-2465-11ee-9e16-d11ade8c13e3.jpg "2D Structure of (5R,8S,9S,10S,13R,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6481 | 64.81% |
| Blood Brain Barrier | + | 0.7580 | 75.80% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7267 | 72.67% |
| OATP2B1 inhibitior | - | 0.8670 | 86.70% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6579 | 65.79% |
| P-glycoprotein inhibitior | - | 0.6051 | 60.51% |
| P-glycoprotein substrate | - | 0.7206 | 72.06% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8894 | 88.94% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.9584 | 95.84% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.9103 | 91.03% |
| CYP2C8 inhibition | - | 0.7779 | 77.79% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | + | 0.6185 | 61.85% |
| Skin corrosion | - | 0.8681 | 86.81% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7942 | 79.42% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7623 | 76.23% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5751 | 57.51% |
| Acute Oral Toxicity (c) | III | 0.6223 | 62.23% |
| Estrogen receptor binding | + | 0.8750 | 87.50% |
| Androgen receptor binding | + | 0.6799 | 67.99% |
| Thyroid receptor binding | + | 0.7550 | 75.50% |
| Glucocorticoid receptor binding | + | 0.8879 | 88.79% |
| Aromatase binding | + | 0.7519 | 75.19% |
| PPAR gamma | - | 0.6910 | 69.10% |
| Honey bee toxicity | - | 0.8250 | 82.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.91% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.78% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.10% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.41% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.48% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.47% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.22% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.35% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.35% | 95.38% |
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