(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e375ac74-6390-4218-af9d-210416f0c08f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-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(C(O8)CO)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]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C42H70O15/c1-36(2)24(56-35-31(51)29(49)27(47)22(17-44)55-35)9-11-42-18-41(42)13-12-38(5)32(40(7)10-8-25(57-40)37(3,4)52)19(45)15-39(38,6)23(41)14-20(33(36)42)53-34-30(50)28(48)26(46)21(16-43)54-34/h19-35,43-52H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,38+,39-,40+,41-,42+/m0/s1 |
| InChI Key | JHWZSIJAGLQCBD-QNWKAWSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O15 |
| Molecular Weight | 815.00 g/mol |
| Exact Mass | 814.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-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/2023/11/4e75ef30-84dc-11ee-a76c-f9844f966d9e.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15S,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-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 | 98.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.65% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.51% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.51% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.47% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.33% | 96.21% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.72% | 95.38% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.67% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.82% | 99.43% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.71% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.57% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.18% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.20% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.03% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.19% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.75% | 98.10% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.70% | 98.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.57% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.37% | 85.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.30% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.13% | 94.23% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.36% | 95.58% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.26% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.73% | 92.88% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.73% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
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.
| Astragalus pycnocephalus |
| PubChem | 163043936 |
| LOTUS | LTS0058134 |
| wikiData | Q105128583 |