(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-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]oxane-3,4,5-triol
Internal ID | ad65c5ec-764d-46b2-9e92-82d0b8b393d2 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22R)-2,16-dihydroxy-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]oxane-3,4,5-triol |
SMILES (Canonical) | CC1CC2C(OC3(C1C4(C(CC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)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([C@@H](C[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](CO8)O)O)O)O)C)O2)C(C)(C)O |
InChI | InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3/t16-,17+,18-,19+,20+,21-,22+,23+,24-,25-,26-,27+,28-,31-,32-,33-,34+,35+/m1/s1 |
InChI Key | JKPGINPCCVKTKQ-XTAKZFCXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H56O10 |
Molecular Weight | 636.80 g/mol |
Exact Mass | 636.38734798 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
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 | 98.67% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.24% | 96.77% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.22% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.84% | 92.88% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.83% | 96.09% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.82% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.78% | 92.94% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.06% | 97.14% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.00% | 96.61% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.27% | 85.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.18% | 95.38% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.25% | 92.86% |
CHEMBL3837 | P07711 | Cathepsin L | 86.14% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.51% | 95.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.90% | 89.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.09% | 97.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.95% | 91.07% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.72% | 95.71% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.47% | 82.69% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.32% | 85.31% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.73% | 94.75% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.51% | 96.43% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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 dahurica |
PubChem | 162979089 |
LOTUS | LTS0138768 |
wikiData | Q105130401 |