5alpha, 6alpha;8alpha, 9alpha-diepoxy-(22E, 24R)-ergost-22-ene-3beta, 7alpha-diol
| Internal ID | 23fba46f-3b17-4392-8f87-c42735f1f0a0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2S,5S,7R,9S,10R,11R,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.01,11.02,7.07,9.012,16]nonadecane-5,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27-25(6)12-11-19(29)15-26(25)23(31-26)22(30)28(21,27)32-27/h7-8,16-23,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | KAQBBVJKPGNKRN-LKAVKBBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 65.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 243449-51-6 |
| 5alpha, 6alpha;8alpha, 9alpha-diepoxy-(22E, 24R)-ergost-22-ene-3beta, 7alpha-diol |
| 5alpha,6alpha:8alpha,9alpha-Diepoxy-(22E,24R)-ergost-22-ene-3beta,7alpha-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.5794 | 57.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5270 | 52.70% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7135 | 71.35% |
| BSEP inhibitior | - | 0.6082 | 60.82% |
| P-glycoprotein inhibitior | - | 0.6145 | 61.45% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7296 | 72.96% |
| CYP3A4 inhibition | - | 0.8450 | 84.50% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.7565 | 75.65% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.6330 | 63.30% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9284 | 92.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5458 | 54.58% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | - | 0.5509 | 55.09% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3733 | 37.33% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.7707 | 77.07% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5691 | 56.91% |
| Acute Oral Toxicity (c) | III | 0.3368 | 33.68% |
| Estrogen receptor binding | + | 0.7648 | 76.48% |
| Androgen receptor binding | + | 0.7453 | 74.53% |
| Thyroid receptor binding | + | 0.6339 | 63.39% |
| Glucocorticoid receptor binding | + | 0.6621 | 66.21% |
| Aromatase binding | + | 0.6213 | 62.13% |
| PPAR gamma | + | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 93.58% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.46% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.08% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.69% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.45% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.06% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.51% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.35% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.07% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.76% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.42% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.65% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.01% | 98.95% |
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 | 10575309 |
| LOTUS | LTS0034118 |
| wikiData | Q105137954 |