5alpha,8alpha-epidioxy-24(R)-methylcholesta-6,22-dien-3beta-ol
| Internal ID | 904d1a13-f673-41d4-9a92-0b964abd1873 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,2R,5R,6R,9R,10R,13S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,18-24,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 |
| InChI Key | DPGGKQMEXXPPJG-KGHQQZOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (1S,2R,5R,6R,9R,10R,13S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-ol |
| (1S,2R,5R,6R,9R,10R,13S,15R)-5-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo(13.2.2.01,9.02,6.010,15)nonadecan-13-ol |
| RefChem:103495 |
| 5.alpha.,8.alpha.-Epidioxy-24(R)-methylcholesta-6,22-dien-3.beta.-ol |
| CHEBI:197700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.5388 | 53.88% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5275 | 52.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7860 | 78.60% |
| OATP1B3 inhibitior | + | 0.9031 | 90.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6028 | 60.28% |
| P-glycoprotein substrate | - | 0.7192 | 71.92% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.8666 | 86.66% |
| CYP2C9 inhibition | - | 0.8655 | 86.55% |
| CYP2C19 inhibition | - | 0.8118 | 81.18% |
| CYP2D6 inhibition | - | 0.9550 | 95.50% |
| CYP1A2 inhibition | - | 0.7542 | 75.42% |
| CYP2C8 inhibition | - | 0.6141 | 61.41% |
| CYP inhibitory promiscuity | - | 0.9450 | 94.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5712 | 57.12% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.5921 | 59.21% |
| Skin corrosion | - | 0.9003 | 90.03% |
| Ames mutagenesis | - | 0.6128 | 61.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3852 | 38.52% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.7268 | 72.68% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8518 | 85.18% |
| Acute Oral Toxicity (c) | III | 0.4042 | 40.42% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.6439 | 64.39% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | + | 0.5922 | 59.22% |
| PPAR gamma | + | 0.6113 | 61.13% |
| Honey bee toxicity | - | 0.7293 | 72.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9324 | 93.24% |
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 | 95.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.81% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.11% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.31% | 82.69% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.03% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.60% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.07% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.84% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.82% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.98% | 91.07% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.85% | 95.58% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.35% | 88.81% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.99% | 83.57% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.92% | 98.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.80% | 95.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.50% | 96.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.20% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14309426 |
| LOTUS | LTS0259911 |
| wikiData | Q75053367 |