(3beta,22E)-Ergosta-5,8,22-triene-3,11-diol
| Internal ID | 596a3fce-564a-46df-85a2-d8022b72599b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3=C2CC=C4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CC(C3=C2CC=C4C3(CCC(C4)O)C)O)C |
| InChI | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h7-9,17-19,21,23-25,29-30H,10-16H2,1-6H3 |
| InChI Key | RJWIGXOAUROSSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| DTXSID301274134 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5762 | 57.62% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7707 | 77.07% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8352 | 83.52% |
| P-glycoprotein inhibitior | - | 0.5112 | 51.12% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.6444 | 64.44% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | + | 0.4487 | 44.87% |
| CYP inhibitory promiscuity | - | 0.6675 | 66.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | + | 0.5919 | 59.19% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6415 | 64.15% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5268 | 52.68% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6081 | 60.81% |
| Acute Oral Toxicity (c) | III | 0.7485 | 74.85% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.7262 | 72.62% |
| Aromatase binding | - | 0.6082 | 60.82% |
| PPAR gamma | - | 0.5480 | 54.80% |
| Honey bee toxicity | - | 0.7077 | 70.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.09% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.05% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.82% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.06% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.63% | 95.00% |
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| PubChem | 71438952 |
| LOTUS | LTS0062296 |
| wikiData | Q103818863 |