(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9bedcf40-3214-466e-8b2a-fd68c241b7a5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H84O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h5,20-21,23-48,52-66H,6-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51-/m1/s1 |
| InChI Key | LDZIXNUYSSMOPW-YYCHJPMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O24 |
| Molecular Weight | 1081.20 g/mol |
| Exact Mass | 1080.53525354 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -4.03 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bb0bf6a0-7fb2-11ee-8f9a-79f14cc9f4cc.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7571 | 75.71% |
| Caco-2 | - | 0.8835 | 88.35% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7376 | 73.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7506 | 75.06% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | + | 0.6409 | 64.09% |
| CYP3A4 substrate | + | 0.7495 | 74.95% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8336 | 83.36% |
| CYP3A4 inhibition | - | 0.9268 | 92.68% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.9234 | 92.34% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.9102 | 91.02% |
| CYP2C8 inhibition | + | 0.6959 | 69.59% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5116 | 51.16% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | + | 0.4929 | 49.29% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8344 | 83.44% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8658 | 86.58% |
| skin sensitisation | - | 0.9214 | 92.14% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8962 | 89.62% |
| Acute Oral Toxicity (c) | I | 0.5904 | 59.04% |
| Estrogen receptor binding | + | 0.8600 | 86.00% |
| Androgen receptor binding | + | 0.7042 | 70.42% |
| Thyroid receptor binding | + | 0.5223 | 52.23% |
| Glucocorticoid receptor binding | + | 0.6566 | 65.66% |
| Aromatase binding | + | 0.6784 | 67.84% |
| PPAR gamma | + | 0.7877 | 78.77% |
| Honey bee toxicity | - | 0.6009 | 60.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9176 | 91.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.51% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.63% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.62% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.91% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.86% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.31% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.12% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.37% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.87% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.56% | 97.29% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.48% | 94.08% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.80% | 98.05% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.33% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.26% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.86% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.28% | 98.35% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.95% | 94.23% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 81.91% | 87.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.78% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.16% | 98.46% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.51% | 95.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.14% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101412372 |
| LOTUS | LTS0129844 |
| wikiData | Q105150464 |