(2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d180b4e4-1064-430f-8797-7ecbffe9a04f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O |
| InChI | InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 |
| InChI Key | QMNWISYXSJWHRY-ROZXYPNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H68O14 |
| Molecular Weight | 785.00 g/mol |
| Exact Mass | 784.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/45ff3ce0-856c-11ee-883b-d3980b166747.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.82% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.60% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.35% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.02% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.92% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.67% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.25% | 96.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.16% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.62% | 95.38% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.15% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.39% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.80% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.77% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.46% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.25% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.76% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.56% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.87% | 92.62% |
| CHEMBL204 | P00734 | Thrombin | 82.81% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.25% | 95.58% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.82% | 82.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.74% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.38% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.38% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.32% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.22% | 98.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.15% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
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.
| Astragalus microcephalus |
| Waltheria communis |
| PubChem | 124930706 |
| LOTUS | LTS0128408 |
| wikiData | Q105224087 |