5alpha-Ergostane-3beta,5,6beta-triol
| Internal ID | e580afb0-bee8-4651-9196-75243225a760 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| InChI | InChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-/m0/s1 |
| InChI Key | YUKGXGFQDRWBSF-KVLSEEKUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H50O3 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 5alpha-Ergostane-3beta,5,6beta-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5435 | 54.35% |
| OATP2B1 inhibitior | - | 0.5813 | 58.13% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5219 | 52.19% |
| P-glycoprotein inhibitior | - | 0.6866 | 68.66% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.8013 | 80.13% |
| CYP2C19 inhibition | - | 0.7450 | 74.50% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.8125 | 81.25% |
| CYP2C8 inhibition | - | 0.6915 | 69.15% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6867 | 68.67% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9184 | 91.84% |
| Skin irritation | + | 0.5337 | 53.37% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4380 | 43.80% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5349 | 53.49% |
| skin sensitisation | - | 0.7102 | 71.02% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8343 | 83.43% |
| Acute Oral Toxicity (c) | III | 0.4031 | 40.31% |
| Estrogen receptor binding | + | 0.7834 | 78.34% |
| Androgen receptor binding | + | 0.8192 | 81.92% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.7519 | 75.19% |
| Aromatase binding | + | 0.5984 | 59.84% |
| PPAR gamma | - | 0.5433 | 54.33% |
| Honey bee toxicity | - | 0.6872 | 68.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 | 97.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.25% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.61% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.28% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.24% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.49% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.35% | 95.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.32% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.28% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.73% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.73% | 98.05% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.68% | 92.98% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.31% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.63% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.29% | 91.11% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.09% | 94.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.21% | 98.03% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.17% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.48% | 99.00% |
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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| PubChem | 44558918 |
| NPASS | NPC192501 |
| LOTUS | LTS0020430 |
| wikiData | Q105363309 |