(5S,8S,9R,10S,13S,14S,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 79745092-1eff-4aaa-96ad-ded5fd1a2904 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8S,9R,10S,13S,14S,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | CC12CCC(=O)CC1CCC3C2(C(=O)CC4(C3CC(C4)O)C)O |
| SMILES (Isomeric) | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3C[C@@H](C4)O)C)O |
| InChI | InChI=1S/C19H28O4/c1-17-9-13(21)8-15(17)14-4-3-11-7-12(20)5-6-18(11,2)19(14,23)16(22)10-17/h11,13-15,21,23H,3-10H2,1-2H3/t11-,13-,14-,15-,17-,18-,19-/m0/s1 |
| InChI Key | NDNYWDRLRPSNOT-QDVJHEOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5S,8S,9R,10S,13S,14S,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/07/a5109310-263c-11ee-a2dd-09d56851e71b.jpg "2D Structure of (5S,8S,9R,10S,13S,14S,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.7092 | 70.92% |
| Blood Brain Barrier | + | 0.7080 | 70.80% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | - | 0.8665 | 86.65% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5734 | 57.34% |
| BSEP inhibitior | + | 0.5869 | 58.69% |
| P-glycoprotein inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein substrate | - | 0.7099 | 70.99% |
| CYP3A4 substrate | + | 0.6711 | 67.11% |
| CYP2C9 substrate | - | 0.5281 | 52.81% |
| CYP2D6 substrate | - | 0.7881 | 78.81% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.9409 | 94.09% |
| CYP2C19 inhibition | - | 0.9556 | 95.56% |
| CYP2D6 inhibition | - | 0.9661 | 96.61% |
| CYP1A2 inhibition | - | 0.7996 | 79.96% |
| CYP2C8 inhibition | - | 0.6879 | 68.79% |
| CYP inhibitory promiscuity | - | 0.9802 | 98.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6362 | 63.62% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | + | 0.6672 | 66.72% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7470 | 74.70% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5437 | 54.37% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | + | 0.8998 | 89.98% |
| Androgen receptor binding | + | 0.7051 | 70.51% |
| Thyroid receptor binding | + | 0.7693 | 76.93% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.7860 | 78.60% |
| PPAR gamma | - | 0.8605 | 86.05% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.76% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.20% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.82% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.39% | 92.94% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.24% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.95% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.57% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.48% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.63% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.25% | 98.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.84% | 85.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.80% | 95.38% |
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