Ergosta-4,6,8,22E-tetraen-11beta-OL
| Internal ID | 3fb027a2-396a-4f04-a6a7-2d2d0fa4f188 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (10S,11R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O/c1-18(2)19(3)10-11-20(4)23-14-15-24-22-13-12-21-9-7-8-16-27(21,5)26(22)25(29)17-28(23,24)6/h9-13,18-20,23-25,29H,7-8,14-17H2,1-6H3/b11-10+/t19-,20+,23+,24?,25+,27-,28+/m0/s1 |
| InChI Key | BAYDLJAVVXZGLI-ASAQPYPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6681 | 66.81% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5162 | 51.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9687 | 96.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9239 | 92.39% |
| P-glycoprotein inhibitior | + | 0.6412 | 64.12% |
| P-glycoprotein substrate | - | 0.6038 | 60.38% |
| CYP3A4 substrate | + | 0.6273 | 62.73% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.7504 | 75.04% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | - | 0.6123 | 61.23% |
| CYP inhibitory promiscuity | - | 0.7124 | 71.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5399 | 53.99% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9793 | 97.93% |
| Skin irritation | + | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6563 | 65.63% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7416 | 74.16% |
| Acute Oral Toxicity (c) | III | 0.8453 | 84.53% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.7414 | 74.14% |
| Thyroid receptor binding | + | 0.7048 | 70.48% |
| Glucocorticoid receptor binding | + | 0.7358 | 73.58% |
| Aromatase binding | - | 0.6369 | 63.69% |
| PPAR gamma | + | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.64% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.39% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.69% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.67% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.59% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.57% | 95.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.56% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.43% | 100.00% |
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 | 146684055 |
| LOTUS | LTS0009034 |
| wikiData | Q104922545 |