2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[6,6,10,14,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxyoxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e1b06f7b-4615-4696-a5dc-909e420964c1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[6,6,10,14,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxyoxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,72-41-36(60)32(56)26(54)18-63-41)45-48(6)13-10-24-25(50(48)20-51(45,71-23)65-21-50)8-9-30-46(3,4)31(11-12-47(24,30)5)68-44-40(70-42-37(61)34(58)29(17-53)67-42)39(27(55)19-64-44)69-43-38(62)35(59)33(57)28(16-52)66-43/h14,23-45,52-62H,8-13,15-21H2,1-7H3 |
| InChI Key | OPRGRYLKIPSETP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H82O21 |
| Molecular Weight | 1031.20 g/mol |
| Exact Mass | 1030.53485962 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[6,6,10,14,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxyoxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/84246aa0-85d9-11ee-b001-8fd6bb76cfd6.jpg "2D Structure of 2-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[6,6,10,14,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxyoxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.04% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.23% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.26% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.47% | 95.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.67% | 91.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.31% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.15% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.96% | 95.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.50% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.18% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.80% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.67% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.33% | 92.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.53% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.98% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.53% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.75% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.63% | 94.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.30% | 97.53% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.25% | 94.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.75% | 95.36% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.39% | 97.86% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.90% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.27% | 98.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.71% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
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 | 162869828 |
| LOTUS | LTS0093777 |
| wikiData | Q105196527 |