eurysterol A sulfonic acid
| Internal ID | 2fd84698-7ea6-41cc-bc66-bdd9223d1844 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | [(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32)/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1 |
| InChI Key | MWTQCWZOXMULHF-QZSJCTLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46O7S |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.29642498 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEBI:68591 |
| (3beta,5alpha,6beta)-5,6-dihydroxy-8,19-epoxycholestan-3-yl hydrogen sulfate |
| 5alpha,6beta-dihydroxy-8,19-epoxycholestan-3beta-yl hydrogen sulfate |
| eurysterol A hydrogen sulfate |
| CHEMBL1206142 |
| LMST05020034 |
| Q27137030 |
| (3beta,5alpha,6beta)-5,6-dihydroxy-8,19-epoxycholestan-3-yl sulfonic acid |
| [[(1R)-1,5-dimethylhexyl]-dihydroxy-methyl-[?]yl] hydrogen sulfate |
| [(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R)-6-methylheptan-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] hydrogen sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9304 | 93.04% |
| Caco-2 | - | 0.7827 | 78.27% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4724 | 47.24% |
| OATP2B1 inhibitior | - | 0.5620 | 56.20% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6281 | 62.81% |
| P-glycoprotein inhibitior | - | 0.4826 | 48.26% |
| P-glycoprotein substrate | + | 0.6469 | 64.69% |
| CYP3A4 substrate | + | 0.7178 | 71.78% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.7931 | 79.31% |
| CYP3A4 inhibition | - | 0.8490 | 84.90% |
| CYP2C9 inhibition | - | 0.7897 | 78.97% |
| CYP2C19 inhibition | - | 0.7273 | 72.73% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | - | 0.6206 | 62.06% |
| CYP inhibitory promiscuity | - | 0.8787 | 87.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5039 | 50.39% |
| Carcinogenicity (trinary) | Non-required | 0.6012 | 60.12% |
| Eye corrosion | - | 0.9624 | 96.24% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.8670 | 86.70% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5281 | 52.81% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5971 | 59.71% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7069 | 70.69% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.7542 | 75.42% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | + | 0.5574 | 55.74% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.6589 | 65.89% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7518 | 75.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.36% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.01% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.82% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.76% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.54% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.30% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.56% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.83% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.95% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.32% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.16% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.14% | 95.34% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.10% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.32% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.10% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.07% | 92.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.05% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.62% | 97.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.23% | 98.59% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.08% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.75% | 94.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.39% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.37% | 96.47% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.18% | 96.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.92% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.61% | 97.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.29% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.83% | 98.75% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.33% | 95.52% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.27% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 16681436 |
| LOTUS | LTS0177527 |
| wikiData | Q27137030 |