2-[3,5-Dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 1cc22e6b-a295-4690-a4b5-60f15094848c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | 2-[3,5-dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl]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(CO7)O)O)O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)O)C |
SMILES (Isomeric) | CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)O)C |
InChI | InChI=1S/C46H76O18/c1-40(2)26(62-38-33(56)34(22(50)18-59-38)63-39-32(55)30(53)29(52)24(16-47)61-39)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-37-31(54)28(51)21(49)17-58-37/h20-39,47-57H,8-19H2,1-7H3 |
InChI Key | IWHNYAWBUJCOCJ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H76O18 |
Molecular Weight | 917.10 g/mol |
Exact Mass | 916.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 287.00 Ų |
XlogP | -0.30 |
There are no found synonyms. |
![2D Structure of 2-[3,5-Dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of 2-[3,5-Dihydroxy-2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/925b1400-8541-11ee-b00d-8d776ab1a2f1.jpg)
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 | 98.93% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.45% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.05% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.95% | 95.93% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.87% | 83.57% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.04% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.34% | 95.58% |
CHEMBL1977 | P11473 | Vitamin D receptor | 89.70% | 99.43% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.29% | 96.95% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.98% | 95.38% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.65% | 94.45% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.58% | 96.21% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
CHEMBL3589 | P55263 | Adenosine kinase | 87.05% | 98.05% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.21% | 92.88% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.20% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.07% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.72% | 96.77% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.26% | 92.62% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.60% | 91.24% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.47% | 97.86% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.35% | 95.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.06% | 100.00% |
CHEMBL204 | P00734 | Thrombin | 81.24% | 96.01% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.03% | 96.43% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.62% | 82.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.27% | 95.71% |
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 caspicus |
PubChem | 162884353 |
LOTUS | LTS0116272 |
wikiData | Q105121643 |