17-(4-ethyl-5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | c78dc087-2be9-42ea-919b-75d47bad751c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 17-(4-ethyl-5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H56O/c1-9-23(21(5)19(2)3)18-20(4)25-12-13-27-24-10-11-26-22(6)29(32)15-17-31(26,8)28(24)14-16-30(25,27)7/h19-29,32H,9-18H2,1-8H3 |
| InChI Key | URHBYGBZWFDQEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H56O |
| Molecular Weight | 444.80 g/mol |
| Exact Mass | 444.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 8.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(4-ethyl-5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ff8aa080-7e92-11ee-af18-adf9854a8b4e.jpg "2D Structure of 17-(4-ethyl-5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5562 | 55.62% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 0.5826 | 58.26% |
| OATP1B1 inhibitior | + | 0.8062 | 80.62% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5788 | 57.88% |
| P-glycoprotein inhibitior | - | 0.5578 | 55.78% |
| P-glycoprotein substrate | - | 0.5122 | 51.22% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.8361 | 83.61% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.7423 | 74.23% |
| CYP2C8 inhibition | - | 0.8147 | 81.47% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.8538 | 85.38% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5364 | 53.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | + | 0.6370 | 63.70% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9303 | 93.03% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7573 | 75.73% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.6259 | 62.59% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | + | 0.5437 | 54.37% |
| PPAR gamma | - | 0.5538 | 55.38% |
| Honey bee toxicity | - | 0.7285 | 72.85% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 98.40% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.26% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.38% | 98.10% |
| CHEMBL268 | P43235 | Cathepsin K | 90.73% | 96.85% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.64% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.04% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.67% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.63% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.55% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.54% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.72% | 98.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.44% | 97.79% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.29% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.66% | 92.88% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.26% | 92.86% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.16% | 92.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.64% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.43% | 99.35% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.26% | 96.61% |
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 | 163001914 |
| LOTUS | LTS0040681 |
| wikiData | Q105277777 |