Dehydroergosterol acetate
| Internal ID | 7b6b18ba-4f64-4c4e-af72-e20d63b57c30 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,15,19-21,24,26-27H,12-14,16-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,29-,30+/m0/s1 |
| InChI Key | USXNJOVHHSKEBV-RDQHZIOXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| Dehydroergosterol acetate [MI] |
| UNII-H762V3R6G7 |
| H762V3R6G7 |
| 1060-56-6 |
| Ergosta-5,7,9(11),22-tetraen-3-ol, 3-acetate, (3beta,22E)- |
| ERGOSTA-5,7,9(11),22-TETRAEN-3-OL, 3-ACETATE, (3.BETA.,22E)- |
| ((3S,10S,13R,14R,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate |
| [(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| RefChem:131508 |
| Dehydroergosterol acetic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5617 | 56.17% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6935 | 69.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9712 | 97.12% |
| P-glycoprotein inhibitior | + | 0.8433 | 84.33% |
| P-glycoprotein substrate | - | 0.6127 | 61.27% |
| CYP3A4 substrate | + | 0.6747 | 67.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.8574 | 85.74% |
| CYP2C9 inhibition | - | 0.8857 | 88.57% |
| CYP2C19 inhibition | + | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.8916 | 89.16% |
| CYP2C8 inhibition | + | 0.5086 | 50.86% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4822 | 48.22% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | + | 0.5884 | 58.84% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7700 | 77.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4947 | 49.47% |
| Acute Oral Toxicity (c) | III | 0.8233 | 82.33% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.7173 | 71.73% |
| Aromatase binding | - | 0.5635 | 56.35% |
| PPAR gamma | + | 0.6156 | 61.56% |
| Honey bee toxicity | - | 0.7131 | 71.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.23% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.66% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.24% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.21% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.71% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.47% | 94.97% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.00% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.56% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.08% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 69827569 |
| LOTUS | LTS0264956 |
| wikiData | Q27279721 |