(22E)-ergosta-4,6,8(14),22,24(28)-pentaen-3-one
| Internal ID | 6923bd53-5bf3-47e4-a4fb-86d46b440163 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(=C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C |
| SMILES (Isomeric) | C[C@H](/C=C/C(=C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C |
| InChI | InChI=1S/C28H38O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-18,20,24,26H,3,11-16H2,1-2,4-6H3/b8-7+/t20-,24-,26+,27+,28-/m1/s1 |
| InChI Key | TVHXCCXWQYICOI-FCXPTMTQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 1809986-13-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5719 | 57.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5266 | 52.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.8569 | 85.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9372 | 93.72% |
| P-glycoprotein inhibitior | + | 0.7482 | 74.82% |
| P-glycoprotein substrate | - | 0.7348 | 73.48% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8716 | 87.16% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.5708 | 57.08% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | - | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.7694 | 76.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4828 | 48.28% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | + | 0.6362 | 63.62% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7763 | 77.63% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | + | 0.7877 | 78.77% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4903 | 49.03% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | + | 0.7444 | 74.44% |
| Glucocorticoid receptor binding | + | 0.8075 | 80.75% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6781 | 67.81% |
| Honey bee toxicity | - | 0.8148 | 81.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.71% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 91.79% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.62% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.36% | 80.96% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.29% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.69% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.29% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.49% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585734 |
| LOTUS | LTS0228648 |
| wikiData | Q77490530 |