3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one
| Internal ID | 40759d6f-905e-4b32-8165-797a378f5454 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,9S,10S,13R,14R,17R)-3,9-dihydroxy-17-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O5/c1-17(6-7-18(16-29)25(2,3)32)20-8-9-21-22-15-24(31)23-14-19(30)10-11-27(23,5)28(22,33)13-12-26(20,21)4/h6-7,15,17-21,23,29-30,32-33H,8-14,16H2,1-5H3/b7-6+/t17-,18-,19+,20-,21+,23-,26-,27+,28-/m1/s1 |
| InChI Key | MATNISOMNFTJPH-KWFWYRGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5727 | 57.27% |
| Blood Brain Barrier | + | 0.6741 | 67.41% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7701 | 77.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8084 | 80.84% |
| OATP1B3 inhibitior | + | 0.8552 | 85.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5011 | 50.11% |
| BSEP inhibitior | + | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.5279 | 52.79% |
| P-glycoprotein substrate | + | 0.5315 | 53.15% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.9202 | 92.02% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.9190 | 91.90% |
| CYP2C8 inhibition | - | 0.6704 | 67.04% |
| CYP inhibitory promiscuity | - | 0.8132 | 81.32% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6924 | 69.24% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | + | 0.5278 | 52.78% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7162 | 71.62% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5172 | 51.72% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8704 | 87.04% |
| Acute Oral Toxicity (c) | III | 0.7108 | 71.08% |
| Estrogen receptor binding | + | 0.8370 | 83.70% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.6829 | 68.29% |
| Glucocorticoid receptor binding | + | 0.7948 | 79.48% |
| Aromatase binding | + | 0.6633 | 66.33% |
| PPAR gamma | - | 0.4839 | 48.39% |
| Honey bee toxicity | - | 0.8283 | 82.83% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 99.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.76% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.08% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.71% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.85% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.56% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.29% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.55% | 91.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.12% | 99.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.01% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.84% | 96.61% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.10% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.84% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.44% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.88% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.72% | 93.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.70% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.50% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.53% | 85.31% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.47% | 94.78% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.37% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591389 |
| LOTUS | LTS0092204 |
| wikiData | Q105160516 |