20S-Hydroxycholest-1-en-3,16-dione
| Internal ID | 414d7b55-2f44-4dff-b52e-68bf3a4f3475 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (5S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydro-4H-cyclopenta[a]phenanthrene-3,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1 |
| InChI Key | KIWJAFCOUILVDK-LVXDJYSUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 20S-Hydroxy-5-alpha-cholest-1-en-3,16-dione |
| (5S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydro-4H-cyclopenta[a]phenanthrene-3,16-dione |
| (5S,8S,9S,10R,13S,14S,17S)-17-((2S)-2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydro-4H-cyclopenta(a)phenanthrene-3,16-dione |
| RefChem:89612 |
| SCHEMBL30652553 |
| CHEBI:190362 |
| LMST01010309 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | - | 0.5254 | 52.54% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8031 | 80.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8566 | 85.66% |
| P-glycoprotein inhibitior | + | 0.6563 | 65.63% |
| P-glycoprotein substrate | + | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.7246 | 72.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.8216 | 82.16% |
| CYP2C9 inhibition | - | 0.8400 | 84.00% |
| CYP2C19 inhibition | - | 0.7847 | 78.47% |
| CYP2D6 inhibition | - | 0.9760 | 97.60% |
| CYP1A2 inhibition | - | 0.9350 | 93.50% |
| CYP2C8 inhibition | - | 0.7194 | 71.94% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | + | 0.6315 | 63.15% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.7240 | 72.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4197 | 41.97% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.6723 | 67.23% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9529 | 95.29% |
| Acute Oral Toxicity (c) | II | 0.3702 | 37.02% |
| Estrogen receptor binding | + | 0.8983 | 89.83% |
| Androgen receptor binding | + | 0.7579 | 75.79% |
| Thyroid receptor binding | + | 0.6280 | 62.80% |
| Glucocorticoid receptor binding | + | 0.8895 | 88.95% |
| Aromatase binding | + | 0.7218 | 72.18% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.8659 | 86.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.36% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.17% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.56% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.47% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.19% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.57% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 90.32% | 97.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.93% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.63% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.00% | 85.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.85% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.30% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.44% | 98.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.90% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.69% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.44% | 97.05% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.27% | 95.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.62% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.21% | 97.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.13% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.40% | 96.77% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.34% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.26% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.08% | 85.94% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.52% | 92.97% |
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| PubChem | 10811755 |
| LOTUS | LTS0019426 |
| wikiData | Q76416011 |