(22E,24R)-ergosta-5,8,22-trien-3beta,11alpha-dihydroxyl-7-one
| Internal ID | 57c3b35d-7a6e-41ad-9508-f85ecd6fe92b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,10S,11R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h7-8,14,16-18,20-22,24,29,31H,9-13,15H2,1-6H3/b8-7+/t17-,18+,20-,21+,22-,24+,27-,28+/m0/s1 |
| InChI Key | KPKCLDNQTAXYMW-XTDFTDELSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5493 | 54.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8232 | 82.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7822 | 78.22% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | - | 0.4385 | 43.85% |
| P-glycoprotein substrate | - | 0.5450 | 54.50% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8717 | 87.17% |
| CYP2C9 inhibition | - | 0.9010 | 90.10% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9222 | 92.22% |
| CYP2C8 inhibition | - | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.7935 | 79.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5163 | 51.63% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | + | 0.6636 | 66.36% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5906 | 59.06% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.5360 | 53.60% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6192 | 61.92% |
| Acute Oral Toxicity (c) | III | 0.6780 | 67.80% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.7786 | 77.86% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | - | 0.5300 | 53.00% |
| PPAR gamma | + | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.31% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.03% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.03% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.24% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.51% | 97.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.72% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.81% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.11% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.27% | 94.78% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.23% | 93.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.76% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.73% | 90.17% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.55% | 95.00% |
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 | 146682454 |
| LOTUS | LTS0213967 |
| wikiData | Q105144248 |