13-Methyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 2ef29ea9-2447-4797-b161-d35d88fd85a9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H46O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h17-25,27H,5-16H2,1-4H3 |
| InChI Key | YPUSVPPKDFWEHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H46O |
| Molecular Weight | 374.60 g/mol |
| Exact Mass | 374.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 13-Methyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/92d3c6e0-853f-11ee-90bd-b78b6b7995ef.jpg "2D Structure of 13-Methyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.5075 | 50.75% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | - | 0.7115 | 71.15% |
| P-glycoprotein substrate | + | 0.5896 | 58.96% |
| CYP3A4 substrate | + | 0.7205 | 72.05% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | - | 0.8207 | 82.07% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8343 | 83.43% |
| Skin irritation | + | 0.6400 | 64.00% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6352 | 63.52% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5215 | 52.15% |
| skin sensitisation | + | 0.6362 | 63.62% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8932 | 89.32% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.6924 | 69.24% |
| Glucocorticoid receptor binding | + | 0.7401 | 74.01% |
| Aromatase binding | - | 0.4858 | 48.58% |
| PPAR gamma | - | 0.5173 | 51.73% |
| Honey bee toxicity | - | 0.7393 | 73.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 96.91% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.67% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.16% | 85.31% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.78% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.81% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.52% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.07% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.33% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.98% | 95.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.96% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.73% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.28% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.99% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.80% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.69% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.17% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.07% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.00% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.93% | 93.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.61% | 92.88% |
| CHEMBL268 | P43235 | Cathepsin K | 83.58% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.48% | 97.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.79% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.35% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.28% | 92.86% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.25% | 94.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.80% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.74% | 96.61% |
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compound!
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| PubChem | 14754296 |
| LOTUS | LTS0193461 |
| wikiData | Q105351874 |