(2S,3S,4R,5R,6R)-2-[[(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(2E,6E,10E,14S)-14-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Internal ID | 80be0b36-9101-4660-aa4a-78c4e270b0fb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | (2S,3S,4R,5R,6R)-2-[[(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(2E,6E,10E,14S)-14-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)OC/C(=C/CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)/C)/C)/C)C)O)O)O)O)O)O)O |
InChI | InChI=1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15+/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50-/m1/s1 |
InChI Key | NFBYZSYLZUMCFV-HXZNTXFNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H84O25 |
Molecular Weight | 1085.20 g/mol |
Exact Mass | 1084.53016816 g/mol |
Topological Polar Surface Area (TPSA) | 396.00 Ų |
XlogP | -2.30 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.21% | 97.36% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.51% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.00% | 99.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 86.95% | 98.95% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.48% | 95.71% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.32% | 91.49% |
CHEMBL3589 | P55263 | Adenosine kinase | 83.22% | 98.05% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.19% | 86.92% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.72% | 83.57% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.70% | 96.90% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.38% | 92.08% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.33% | 95.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.33% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 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.
Capsicum annuum |
PubChem | 162869572 |
LOTUS | LTS0159463 |
wikiData | Q105178365 |