(13R,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
| Internal ID | 932b63ef-a3b1-4259-92c4-95ef658ec263 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives |
| IUPAC Name | (13R,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18+/m0/s1 |
| InChI Key | PDRGHUMCVRDZLQ-FUHWJXTLSA-N |
| Popularity | 77 references in papers |
| Molecular Formula | C18H18O2 |
| Molecular Weight | 266.30 g/mol |
| Exact Mass | 266.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (13R,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one](https://plantaedb.com/storage/docs/compounds/2023/07/l-isoequilenin.jpg "2D Structure of (13R,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6003 | 60.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9737 | 97.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5333 | 53.33% |
| P-glycoprotein inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein substrate | - | 0.6993 | 69.93% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7000 | 70.00% |
| CYP3A4 inhibition | - | 0.8107 | 81.07% |
| CYP2C9 inhibition | - | 0.9438 | 94.38% |
| CYP2C19 inhibition | - | 0.9090 | 90.90% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | + | 0.8458 | 84.58% |
| CYP2C8 inhibition | + | 0.6842 | 68.42% |
| CYP inhibitory promiscuity | - | 0.9085 | 90.85% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.3946 | 39.46% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | + | 0.5408 | 54.08% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4101 | 41.01% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6416 | 64.16% |
| skin sensitisation | - | 0.9172 | 91.72% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7289 | 72.89% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | + | 0.8822 | 88.22% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.7201 | 72.01% |
| Glucocorticoid receptor binding | + | 0.7982 | 79.82% |
| Aromatase binding | + | 0.8029 | 80.29% |
| PPAR gamma | + | 0.7253 | 72.53% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3305 | P04278 | Testis-specific androgen-binding protein |
2.399 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.64% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.03% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.64% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.22% | 93.40% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.75% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.30% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.54% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.00% | 90.71% |
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