Hyousterone C
| Internal ID | 453d1209-606b-40ac-9d10-aec93a95d653 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (2R,3S,9S,10S,13R,14S,17R)-2,3,9,14-tetrahydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26-,27-/m1/s1 |
| InChI Key | FTLSNJYQNPACDY-IXPAMECOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL398649 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.5831 | 58.31% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8522 | 85.22% |
| P-glycoprotein inhibitior | - | 0.6097 | 60.97% |
| P-glycoprotein substrate | + | 0.6134 | 61.34% |
| CYP3A4 substrate | + | 0.6981 | 69.81% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.7655 | 76.55% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.6377 | 63.77% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9480 | 94.80% |
| Skin irritation | + | 0.6255 | 62.55% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7085 | 70.85% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6858 | 68.58% |
| skin sensitisation | - | 0.7756 | 77.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6961 | 69.61% |
| Acute Oral Toxicity (c) | I | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.7835 | 78.35% |
| Thyroid receptor binding | + | 0.7085 | 70.85% |
| Glucocorticoid receptor binding | + | 0.7865 | 78.65% |
| Aromatase binding | + | 0.8062 | 80.62% |
| PPAR gamma | + | 0.5398 | 53.98% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.54% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.75% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.20% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.71% | 82.69% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.63% | 85.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.09% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.20% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.16% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.91% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.38% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.60% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.27% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.88% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.33% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.26% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24763069 |
| LOTUS | LTS0099664 |
| wikiData | Q105001117 |