5alpha,6alpha-epoxy-(22E)-ergosta-8,14, 22-triene-3beta,7alpha-diol
| Internal ID | 8034cabf-8840-4b1d-a627-4c864dc5602c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (2R,5S,7R,9S,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-1(11),12-diene-5,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | USHMBEFGKMCIBD-AAXQUGDCSA-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) | 53.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 276864-98-3 |
| 5alpha,6alpha-epoxy-(22E)-ergosta-8,14, 22-triene-3beta,7alpha-diol |
| (3beta,5alpha,6alpha,7alpha,22E)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5499 | 54.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7685 | 76.85% |
| P-glycoprotein inhibitior | - | 0.5291 | 52.91% |
| P-glycoprotein substrate | - | 0.5663 | 56.63% |
| CYP3A4 substrate | + | 0.6790 | 67.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7636 | 76.36% |
| CYP3A4 inhibition | - | 0.8522 | 85.22% |
| CYP2C9 inhibition | - | 0.6475 | 64.75% |
| CYP2C19 inhibition | - | 0.6250 | 62.50% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.6188 | 61.88% |
| CYP2C8 inhibition | + | 0.6233 | 62.33% |
| CYP inhibitory promiscuity | - | 0.8022 | 80.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5289 | 52.89% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9697 | 96.97% |
| Skin irritation | - | 0.5383 | 53.83% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6686 | 66.86% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7176 | 71.76% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5249 | 52.49% |
| Acute Oral Toxicity (c) | IV | 0.3532 | 35.32% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.6909 | 69.09% |
| Thyroid receptor binding | + | 0.6949 | 69.49% |
| Glucocorticoid receptor binding | + | 0.7527 | 75.27% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.7348 | 73.48% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.93% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.46% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.07% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.10% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.45% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.36% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.25% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.95% | 95.89% |
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 | 10502564 |
| LOTUS | LTS0139173 |
| wikiData | Q77492656 |