[(2S,3S,4R,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(3S,6R)-6-[(3S,4R,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate
| Internal ID | 9ae8aca4-d5e2-415d-ab2f-4e1985bda446 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3S,4R,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(3S,6R)-6-[(3S,4R,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H74O21S/c1-18(2)24(59-40-36(34(27(16-45)62-40)64-65(54,55)56)63-38-33(52)32(51)26(15-44)61-38)8-7-19(3)20-13-21(46)37-41(20,4)12-10-28-42(5)11-9-25(31(50)29(42)22(47)14-43(28,37)53)60-39-35(57-6)30(49)23(48)17-58-39/h18-40,44-53H,7-17H2,1-6H3,(H,54,55,56)/t19-,20-,21+,22-,23-,24+,25+,26+,27+,28-,29?,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1 |
| InChI Key | ARVUQEBRXGWSGH-MTHHBGHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H74O21S |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.44433054 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.66 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(3S,6R)-6-[(3S,4R,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/cd422620-8280-11ee-9056-95ddda3eed77.jpg "2D Structure of [(2S,3S,4R,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(3S,6R)-6-[(3S,4R,6R,8S,9R,10S,13R,14S,15S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6954 | 69.54% |
| Caco-2 | - | 0.8796 | 87.96% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4518 | 45.18% |
| OATP2B1 inhibitior | - | 0.8734 | 87.34% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8728 | 87.28% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.7503 | 75.03% |
| 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 | + | 0.6452 | 64.52% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9058 | 90.58% |
| Ames mutagenesis | - | 0.6178 | 61.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7401 | 74.01% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9157 | 91.57% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | - | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.7019 | 70.19% |
| Aromatase binding | + | 0.5905 | 59.05% |
| PPAR gamma | + | 0.7815 | 78.15% |
| Honey bee toxicity | - | 0.5935 | 59.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.20% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.09% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.08% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.96% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.42% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.90% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.88% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.40% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.83% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.07% | 92.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.33% | 97.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.03% | 92.88% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.18% | 92.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.09% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.05% | 94.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.00% | 98.10% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 87.83% | 93.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.74% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.59% | 96.77% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.59% | 94.66% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.57% | 97.28% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.18% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.16% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.93% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.73% | 96.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.62% | 92.98% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.74% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 83.91% | 92.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.90% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.65% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 82.81% | 96.01% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.32% | 97.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.10% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.72% | 97.29% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.20% | 91.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.75% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.18% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.12% | 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.
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| There are no matching plants. |
| PubChem | 90660286 |
| LOTUS | LTS0181028 |
| wikiData | Q104917605 |