17-(5-ethyl-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | f51669cb-d15e-425b-8e78-b2d00c098041 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C)(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CCC(C)(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C |
| InChI | InChI=1S/C30H50O/c1-8-28(5,20(2)3)16-13-21(4)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,13,16,20-21,23-27,31H,8,10-12,14-15,17-19H2,1-7H3 |
| InChI Key | ROHWXHQLSICXOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-ethyl-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c8cc6f00-8527-11ee-a8aa-bf0b92ac93c6.jpg "2D Structure of 17-(5-ethyl-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5142 | 51.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8331 | 83.31% |
| P-glycoprotein inhibitior | + | 0.5824 | 58.24% |
| P-glycoprotein substrate | + | 0.6922 | 69.22% |
| CYP3A4 substrate | + | 0.7125 | 71.25% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | + | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.7944 | 79.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7360 | 73.60% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5676 | 56.76% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9264 | 92.64% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.8573 | 85.73% |
| Androgen receptor binding | + | 0.7809 | 78.09% |
| Thyroid receptor binding | + | 0.6749 | 67.49% |
| Glucocorticoid receptor binding | + | 0.7714 | 77.14% |
| Aromatase binding | - | 0.5222 | 52.22% |
| PPAR gamma | + | 0.5171 | 51.71% |
| Honey bee toxicity | - | 0.7452 | 74.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 98.76% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.07% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.65% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.93% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.23% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.69% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.65% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.25% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.69% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.96% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.47% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.57% | 98.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.39% | 99.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.85% | 97.79% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.11% | 97.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.26% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76024345 |
| LOTUS | LTS0252052 |
| wikiData | Q105242233 |