(22E,24R)-24,26-dimethylcholesta-5,22,25(27)-trien-3beta-ol
| Internal ID | 9d832ce9-7ab7-47f9-bb25-3d3d9b5d3b04 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methyl-6-methylideneoct-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | DTZHHGIOBLSKDR-PHZDYDNGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (22E,24R)-24,26-Dimethylcholesta-5,22,25(27)-trien-3beta-ol |
| 80525-47-9 |
| (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-5-methyl-6-methylideneoct-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 26-methylcampesta-5,22E,25(27)-trien-3beta-ol |
| 27-Norergosta-5,22,25-trien-3-ol, 25-ethyl-, (3beta,22E,24R)- |
| (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((E,2R,5R)-5-methyl-6-methylideneoct-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol |
| RefChem:68645 |
| LMST01031052 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5448 | 54.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7589 | 75.89% |
| P-glycoprotein inhibitior | + | 0.6335 | 63.35% |
| P-glycoprotein substrate | + | 0.7244 | 72.44% |
| CYP3A4 substrate | + | 0.7122 | 71.22% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.8557 | 85.57% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.9036 | 90.36% |
| CYP2C8 inhibition | + | 0.6052 | 60.52% |
| CYP inhibitory promiscuity | - | 0.6161 | 61.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5687 | 56.87% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9731 | 97.31% |
| Skin irritation | + | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.8398 | 83.98% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8167 | 81.67% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | + | 0.5547 | 55.47% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9068 | 90.68% |
| Acute Oral Toxicity (c) | I | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.8395 | 83.95% |
| Androgen receptor binding | + | 0.7756 | 77.56% |
| Thyroid receptor binding | + | 0.6691 | 66.91% |
| Glucocorticoid receptor binding | + | 0.7293 | 72.93% |
| Aromatase binding | - | 0.5206 | 52.06% |
| PPAR gamma | - | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.34% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.63% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.00% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.96% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.04% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.39% | 98.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.33% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439570 |
| LOTUS | LTS0119412 |
| wikiData | Q76386712 |