(5S,6S,8S,9S,10S,11R,13S,14S)-6,11-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 20e32b75-3587-451f-905f-35d3a5ea2998 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,6S,8S,9S,10S,11R,13S,14S)-6,11-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCCC1C3CC(C4CC(=O)CCC4(C3C(C2)O)C)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@H]1[C@@H]3C[C@@H]([C@H]4CC(=O)CC[C@@]4([C@H]3[C@@H](C2)O)C)O |
| InChI | InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15-,16+,17+,18-,19-/m0/s1 |
| InChI Key | NRRGYVQICKWYRF-FWQBRMTLSA-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 | 2.80 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5S,6S,8S,9S,10S,11R,13S,14S)-6,11-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/07/9dea2590-252d-11ee-9b3c-f3253a117caa.jpg "2D Structure of (5S,6S,8S,9S,10S,11R,13S,14S)-6,11-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6364 | 63.64% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7299 | 72.99% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6128 | 61.28% |
| P-glycoprotein inhibitior | - | 0.7805 | 78.05% |
| P-glycoprotein substrate | - | 0.7875 | 78.75% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8786 | 87.86% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.9542 | 95.42% |
| CYP2D6 inhibition | - | 0.9667 | 96.67% |
| CYP1A2 inhibition | - | 0.7551 | 75.51% |
| CYP2C8 inhibition | - | 0.8012 | 80.12% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8238 | 82.38% |
| Skin irritation | + | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8166 | 81.66% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6992 | 69.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8757 | 87.57% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6155 | 61.55% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | + | 0.7299 | 72.99% |
| Glucocorticoid receptor binding | + | 0.7828 | 78.28% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | - | 0.6665 | 66.65% |
| Honey bee toxicity | - | 0.8599 | 85.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9369 | 93.69% |
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 | 93.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.81% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.75% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.24% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.21% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.46% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.33% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.09% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.01% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.56% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.86% | 97.05% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.64% | 88.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.12% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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