Steresterone B
| Internal ID | 74a82b9f-ec6d-4d91-a82e-8c15b78209d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-14-hydroperoxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)21-11-14-28(32-31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,15-19,21-22,31H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,22-,26+,27+,28+/m0/s1 |
| InChI Key | OTWHNGVOOHULFH-XOAGXEAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 6.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-14-hydroperoxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,6-dione |
| (9R,10R,13R,14S,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-14-hydroperoxy-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta(a)phenanthrene-3,6-dione |
| RefChem:185652 |
| CHEBI:227994 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.4916 | 49.16% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8542 | 85.42% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8024 | 80.24% |
| OATP1B3 inhibitior | + | 0.7985 | 79.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5353 | 53.53% |
| BSEP inhibitior | + | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | + | 0.6368 | 63.68% |
| P-glycoprotein substrate | - | 0.6703 | 67.03% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.7932 | 79.32% |
| CYP2C9 inhibition | - | 0.8038 | 80.38% |
| CYP2C19 inhibition | - | 0.8565 | 85.65% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | + | 0.5406 | 54.06% |
| CYP inhibitory promiscuity | - | 0.8172 | 81.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5974 | 59.74% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | + | 0.5361 | 53.61% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6866 | 68.66% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5310 | 53.10% |
| skin sensitisation | - | 0.6894 | 68.94% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8473 | 84.73% |
| Acute Oral Toxicity (c) | III | 0.5948 | 59.48% |
| Estrogen receptor binding | + | 0.8374 | 83.74% |
| Androgen receptor binding | + | 0.7887 | 78.87% |
| Thyroid receptor binding | + | 0.6843 | 68.43% |
| Glucocorticoid receptor binding | + | 0.8377 | 83.77% |
| Aromatase binding | + | 0.6853 | 68.53% |
| PPAR gamma | - | 0.4938 | 49.38% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.51% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.13% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.17% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.38% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.71% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.43% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.05% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.85% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL3242 | O43570 | Carbonic anhydrase XII | 82.85% | 97.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.61% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.77% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.67% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682483 |
| LOTUS | LTS0093859 |
| wikiData | Q105199890 |