Ergosta-7,22,24(28)-trien-3beta-ol
| Internal ID | b9776454-51af-453c-9aff-7237435c1386 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O/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/h7-8,10,18,20-22,24-26,29H,3,9,11-17H2,1-2,4-6H3/b8-7+/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1 |
| InChI Key | JSCPZXGREHLRCU-JLNLVNAISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44O |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| NSC-785139 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6272 | 62.72% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4719 | 47.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | - | 0.2200 | 22.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | - | 0.4938 | 49.38% |
| P-glycoprotein substrate | - | 0.5802 | 58.02% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.8169 | 81.69% |
| CYP2C19 inhibition | - | 0.7037 | 70.37% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.8662 | 86.62% |
| CYP2C8 inhibition | - | 0.7238 | 72.38% |
| CYP inhibitory promiscuity | - | 0.7481 | 74.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | + | 0.6614 | 66.14% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7302 | 73.02% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5591 | 55.91% |
| skin sensitisation | + | 0.5489 | 54.89% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5332 | 53.32% |
| Acute Oral Toxicity (c) | III | 0.8571 | 85.71% |
| Estrogen receptor binding | + | 0.8486 | 84.86% |
| Androgen receptor binding | - | 0.5356 | 53.56% |
| Thyroid receptor binding | + | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | - | 0.5265 | 52.65% |
| PPAR gamma | + | 0.6401 | 64.01% |
| Honey bee toxicity | - | 0.7494 | 74.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 95.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.78% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.81% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.56% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.86% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.80% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.38% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.74% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.78% | 91.03% |
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 | 101214156 |
| LOTUS | LTS0249359 |
| wikiData | Q105134267 |