(2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 8d97f164-d817-4408-8708-3151e6810612 |
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,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O2)C(C)(C)O |
SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)O |
InChI | InChI=1S/C36H58O10/c1-17-14-18-27(31(4,5)42)46-36(45-18)26(17)32(6)12-13-35-16-34(35)11-10-22(44-28-25(40)24(39)23(38)19(15-37)43-28)30(2,3)20(34)8-9-21(35)33(32,7)29(36)41/h17-29,37-42H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1 |
InChI Key | BUURDKADFQULKG-HHHSEYEWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H58O10 |
Molecular Weight | 650.80 g/mol |
Exact Mass | 650.40299804 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5R,6R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3c86bdc0-85b8-11ee-8638-cb48b1b6c84a.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.01% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
CHEMBL220 | P22303 | Acetylcholinesterase | 95.40% | 94.45% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.29% | 96.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.61% | 96.61% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.59% | 97.79% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.93% | 100.00% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.88% | 89.34% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.61% | 96.77% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.79% | 97.14% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.71% | 92.94% |
CHEMBL1977 | P11473 | Vitamin D receptor | 85.89% | 99.43% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.27% | 95.50% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.13% | 92.86% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.64% | 92.88% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 84.47% | 97.64% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.90% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.24% | 95.38% |
CHEMBL2581 | P07339 | Cathepsin D | 81.75% | 98.95% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.56% | 93.04% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.47% | 100.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.37% | 95.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.22% | 96.21% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.73% | 98.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.15% | 95.56% |
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.
Actaea simplex |
PubChem | 102600398 |
LOTUS | LTS0073773 |
wikiData | Q104946325 |