17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | fa9e60b9-f249-4050-b264-e4df655aa649 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3 |
| InChI Key | LXRLKMAYPPIRJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b943dba0-8683-11ee-9051-bbb06ddc64d0.jpg "2D Structure of 17-(5-Ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5330 | 53.30% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5908 | 59.08% |
| OATP2B1 inhibitior | - | 0.5931 | 59.31% |
| OATP1B1 inhibitior | + | 0.8760 | 87.60% |
| OATP1B3 inhibitior | + | 0.9904 | 99.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8679 | 86.79% |
| P-glycoprotein inhibitior | + | 0.6737 | 67.37% |
| P-glycoprotein substrate | - | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.7286 | 72.86% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8311 | 83.11% |
| CYP2C9 inhibition | - | 0.9162 | 91.62% |
| CYP2C19 inhibition | - | 0.7765 | 77.65% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.9123 | 91.23% |
| CYP2C8 inhibition | - | 0.7972 | 79.72% |
| CYP inhibitory promiscuity | - | 0.5676 | 56.76% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | + | 0.6669 | 66.69% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6031 | 60.31% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6217 | 62.17% |
| skin sensitisation | + | 0.5078 | 50.78% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9645 | 96.45% |
| Acute Oral Toxicity (c) | III | 0.8149 | 81.49% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.8853 | 88.53% |
| Thyroid receptor binding | + | 0.7041 | 70.41% |
| Glucocorticoid receptor binding | + | 0.8210 | 82.10% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.6339 | 63.39% |
| Honey bee toxicity | - | 0.8037 | 80.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.20% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.99% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.24% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.12% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.06% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.58% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.08% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.42% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.24% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.55% | 93.18% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.32% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73007360 |
| LOTUS | LTS0065922 |
| wikiData | Q105159042 |