(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,12,16-trimethyl-15-[(2S,3S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]oxane-3,4,5-triol
| Internal ID | 65b7895d-5a2f-4b4f-9925-613468a792cb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,12,16-trimethyl-15-[(2S,3S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(CC=C(C)C)OC8C(C(C(C(O8)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C48H80O19/c1-21(2)7-8-24(63-42-39(60)36(57)33(54)26(17-50)65-42)22(3)31-23(52)15-46(6)29-10-9-28-44(4,20-62-41-38(59)35(56)32(53)25(16-49)64-41)30(67-43-40(61)37(58)34(55)27(18-51)66-43)11-12-47(28)19-48(29,47)14-13-45(31,46)5/h7,22-43,49-61H,8-20H2,1-6H3/t22-,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+/m1/s1 |
| InChI Key | BQJDMSODAPAEBR-ITDFJGDFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80O19 |
| Molecular Weight | 961.10 g/mol |
| Exact Mass | 960.52938032 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,12,16-trimethyl-15-[(2S,3S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cb7496d0-8582-11ee-b39b-5b0341957733.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,7R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,12,16-trimethyl-15-[(2S,3S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.75% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.12% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.87% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.80% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.62% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.86% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.15% | 97.47% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.65% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.09% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.92% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.80% | 98.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.76% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.47% | 89.05% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.41% | 95.83% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.22% | 82.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.12% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.21% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.84% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.83% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.70% | 95.71% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.68% | 99.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.07% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Thalictrum minus |
| PubChem | 21626619 |
| LOTUS | LTS0170178 |
| wikiData | Q104944382 |