(22E,24R)-ergosta-7,22-diene-3,6-dione
| Internal ID | 5fdd109a-4221-4ec5-a5ed-281511bae78c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (5S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(=O)C4)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C |
| InChI | InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-19,22-25H,9-15H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,25+,27+,28+/m0/s1 |
| InChI Key | AGFWEYQAOQMEEO-KRGQBHGKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H42O2 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| cyathisterone |
| CHEBI:70016 |
| (22E)-ergosta-7,22-diene-3,6-dione |
| Q27138357 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5417 | 54.17% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9054 | 90.54% |
| P-glycoprotein inhibitior | + | 0.7073 | 70.73% |
| P-glycoprotein substrate | - | 0.7029 | 70.29% |
| CYP3A4 substrate | + | 0.6203 | 62.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8800 | 88.00% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.8264 | 82.64% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | + | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7042 | 70.42% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6842 | 68.42% |
| skin sensitisation | + | 0.7505 | 75.05% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7347 | 73.47% |
| Acute Oral Toxicity (c) | III | 0.7678 | 76.78% |
| Estrogen receptor binding | + | 0.8549 | 85.49% |
| Androgen receptor binding | + | 0.5493 | 54.93% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.7487 | 74.87% |
| Aromatase binding | - | 0.5697 | 56.97% |
| PPAR gamma | + | 0.5287 | 52.87% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.56% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.24% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.61% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.64% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.39% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.02% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.22% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.95% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.31% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.59% | 99.18% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.20% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.48% | 95.93% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.38% | 88.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.14% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.93% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.63% | 93.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.30% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70698238 |
| LOTUS | LTS0037002 |
| wikiData | Q27138357 |