[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | 1f1c0dc7-f7d5-4ff7-b3d4-c092506b19ef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H72O19S/c1-19(2)14-22(45)17-44(7,53)30-9-8-25-24-16-29(27-15-23(63-64(54,55)56)10-12-42(27,5)26(24)11-13-43(25,30)6)60-40-36(52)37(32(48)21(4)59-40)61-41-38(33(49)28(46)18-57-41)62-39-35(51)34(50)31(47)20(3)58-39/h11,19-21,23-25,27-41,46-53H,8-10,12-18H2,1-7H3,(H,54,55,56)/t20-,21-,23+,24+,25+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,42-,43+,44+/m1/s1 |
| InChI Key | DLCSZTCCNGDSSW-KVQWWOGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H72O19S |
| Molecular Weight | 937.10 g/mol |
| Exact Mass | 936.43885124 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/952e7de0-86c2-11ee-84eb-57d0d5bcce88.jpg "2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8840 | 88.40% |
| Caco-2 | - | 0.8826 | 88.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5966 | 59.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8276 | 82.76% |
| BSEP inhibitior | + | 0.9123 | 91.23% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | + | 0.7012 | 70.12% |
| CYP3A4 substrate | + | 0.7445 | 74.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | - | 0.7569 | 75.69% |
| CYP2C19 inhibition | - | 0.7411 | 74.11% |
| CYP2D6 inhibition | - | 0.8703 | 87.03% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | + | 0.7441 | 74.41% |
| CYP inhibitory promiscuity | - | 0.8840 | 88.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.7403 | 74.03% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6559 | 65.59% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6024 | 60.24% |
| skin sensitisation | - | 0.8463 | 84.63% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9757 | 97.57% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.8385 | 83.85% |
| Androgen receptor binding | + | 0.7291 | 72.91% |
| Thyroid receptor binding | - | 0.5116 | 51.16% |
| Glucocorticoid receptor binding | + | 0.7451 | 74.51% |
| Aromatase binding | + | 0.6513 | 65.13% |
| PPAR gamma | + | 0.8080 | 80.80% |
| Honey bee toxicity | - | 0.6599 | 65.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 99.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.93% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.26% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.29% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.83% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.29% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.13% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.06% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.46% | 94.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.38% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 86.36% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.02% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.94% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.54% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.01% | 94.97% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.35% | 97.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.07% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.69% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.73% | 97.50% |
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 | 101926672 |
| LOTUS | LTS0275250 |
| wikiData | Q104403439 |