[(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,8,15-tetrahydroxy-17-[(1R,4S)-4-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | d670b372-57e8-406a-90b9-06f77585bcac |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,8,15-tetrahydroxy-17-[(2R,5S)-5-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H68O17S/c1-18(2)23(53-36-33(30(44)25(16-40)54-36)55-35-32(51-7)31(45)26(50-6)17-52-35)9-8-19(3)20-14-22(42)34-37(20,4)13-11-27-38(5)12-10-21(41)29(43)28(38)24(15-39(27,34)46)56-57(47,48)49/h18-36,40-46H,8-17H2,1-7H3,(H,47,48,49)/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1 |
| InChI Key | SBUYWVKFMQFUOY-HPWQZGQYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H68O17S |
| Molecular Weight | 841.00 g/mol |
| Exact Mass | 840.41772187 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 14 |
| .beta.-D-Xylofuranoside, (3.beta.,4.beta., 5.alpha.,6.alpha.,15.beta.,24S)-3,4,6, 8,15-pentahydroxy-6-(sulfooxy)cholestan-24-yl 2-O-(2,4-di-O-methyl-.beta.-D-xylopyranosyl)- |
| [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,8,15-tetrahydroxy-17-[(1R,4S)-4-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
![2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,8,15-tetrahydroxy-17-[(1R,4S)-4-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/57cb5000-7f52-11ee-a9f2-9ffa878e0d60.jpg "2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,8,15-tetrahydroxy-17-[(1R,4S)-4-[(2R,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6954 | 69.54% |
| Caco-2 | - | 0.8752 | 87.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4518 | 45.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8348 | 83.48% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6460 | 64.60% |
| P-glycoprotein inhibitior | + | 0.7522 | 75.22% |
| P-glycoprotein substrate | + | 0.7261 | 72.61% |
| CYP3A4 substrate | + | 0.7541 | 75.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.8762 | 87.62% |
| CYP2C9 inhibition | - | 0.7801 | 78.01% |
| CYP2C19 inhibition | - | 0.7290 | 72.90% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.7573 | 75.73% |
| CYP2C8 inhibition | + | 0.5898 | 58.98% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9058 | 90.58% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7302 | 73.02% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8395 | 83.95% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.7421 | 74.21% |
| Androgen receptor binding | + | 0.7100 | 71.00% |
| Thyroid receptor binding | - | 0.5302 | 53.02% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | + | 0.5868 | 58.68% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.5545 | 55.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9325 | 93.25% |
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 | 97.88% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.82% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.52% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.30% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.13% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.49% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.69% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.55% | 97.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.43% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.31% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.18% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.82% | 93.18% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 87.79% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.24% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.81% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.50% | 96.43% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.48% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.12% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 85.71% | 96.01% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.63% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.88% | 99.17% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.60% | 92.78% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.58% | 97.28% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.53% | 91.24% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.48% | 96.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.44% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.24% | 91.03% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.09% | 99.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.07% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.03% | 96.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.26% | 92.98% |
| CHEMBL5028 | O14672 | ADAM10 | 83.00% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.29% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.03% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.89% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.73% | 92.88% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.65% | 98.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.64% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.49% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.10% | 98.75% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.95% | 97.53% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.64% | 92.32% |
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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| There are no matching plants. |
| PubChem | 505376 |
| LOTUS | LTS0018723 |
| wikiData | Q105249733 |