halistanol sulfonic acid F
| Internal ID | 69833457-7ff0-49fb-8473-20a31b1eaa94 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19?,20+,21-,22+,23+,24-,25+,26+,27+,29-,30-/m1/s1 |
| InChI Key | XUMJIMYIZJLITA-TZVJEUQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H54O12S3 |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.27774067 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| CHEBI:72477 |
| (5alpha)-24,25,26-trimethylcholestane-2beta,3alpha,6alpha-triyl tris(hydrogen sulphate) |
| CHEMBL1208164 |
| LMST05020036 |
| Q27139950 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.8374 | 83.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3854 | 38.54% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.9089 | 90.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7388 | 73.88% |
| P-glycoprotein inhibitior | + | 0.7364 | 73.64% |
| P-glycoprotein substrate | - | 0.5050 | 50.50% |
| CYP3A4 substrate | + | 0.7364 | 73.64% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7757 | 77.57% |
| CYP3A4 inhibition | - | 0.9289 | 92.89% |
| CYP2C9 inhibition | - | 0.8446 | 84.46% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.8953 | 89.53% |
| CYP1A2 inhibition | - | 0.8182 | 81.82% |
| CYP2C8 inhibition | - | 0.5940 | 59.40% |
| CYP inhibitory promiscuity | - | 0.7166 | 71.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5761 | 57.61% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9414 | 94.14% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | - | 0.7297 | 72.97% |
| Skin corrosion | - | 0.7460 | 74.60% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4197 | 41.97% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6604 | 66.04% |
| skin sensitisation | - | 0.7801 | 78.01% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9182 | 91.82% |
| Acute Oral Toxicity (c) | III | 0.6278 | 62.78% |
| Estrogen receptor binding | + | 0.6844 | 68.44% |
| Androgen receptor binding | + | 0.6980 | 69.80% |
| Thyroid receptor binding | - | 0.5091 | 50.91% |
| Glucocorticoid receptor binding | + | 0.6960 | 69.60% |
| Aromatase binding | + | 0.5931 | 59.31% |
| PPAR gamma | + | 0.6133 | 61.33% |
| Honey bee toxicity | - | 0.6540 | 65.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 99.58% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 97.28% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.93% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.30% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 90.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.02% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.90% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.06% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.94% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.70% | 91.03% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.18% | 92.68% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.98% | 96.43% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.95% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.69% | 93.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.83% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.69% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.15% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.32% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.29% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.19% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.08% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.67% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.41% | 99.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.09% | 98.05% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.04% | 94.66% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.04% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.78% | 96.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.92% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.77% | 95.93% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.60% | 88.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.07% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575671 |
| LOTUS | LTS0264073 |
| wikiData | Q27139950 |