3beta-Hydroxyergosta-8,14,24(28)-trien-7-one
| Internal ID | 09897f5e-81af-4b40-8c63-edbbfbded0c4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h10,17,19-22,29H,3,7-9,11-16H2,1-2,4-6H3/t19-,20-,21+,22-,27+,28-/m1/s1 |
| InChI Key | RSKIYANMYYETSH-JCUDMMKQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H42O2 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7140 | 71.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8008 | 80.08% |
| P-glycoprotein inhibitior | + | 0.5783 | 57.83% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8549 | 85.49% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.6937 | 69.37% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.9233 | 92.33% |
| CYP2C8 inhibition | + | 0.4504 | 45.04% |
| CYP inhibitory promiscuity | - | 0.7382 | 73.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5937 | 59.37% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | + | 0.6105 | 61.05% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6045 | 60.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6118 | 61.18% |
| skin sensitisation | + | 0.4801 | 48.01% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4772 | 47.72% |
| Acute Oral Toxicity (c) | III | 0.8344 | 83.44% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.6705 | 67.05% |
| Thyroid receptor binding | + | 0.7280 | 72.80% |
| Glucocorticoid receptor binding | + | 0.8729 | 87.29% |
| Aromatase binding | - | 0.4907 | 49.07% |
| PPAR gamma | + | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.7385 | 73.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 98.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.36% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.10% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.58% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.05% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.97% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.59% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.58% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.33% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.98% | 89.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.55% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.24% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.22% | 90.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.50% | 94.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.16% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.86% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.45% | 96.77% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.06% | 98.03% |
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 | 146682636 |
| LOTUS | LTS0111412 |
| wikiData | Q105233396 |