(2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Internal ID | 761901cb-e39c-452b-90ba-bb2583670cd1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C)O)O)O)O)O)C)C)C)O)O)OC5C(C(C(C(O5)C)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)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)/C)/C)/C)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O |
InChI | InChI=1S/C50H84O24/c1-9-50(8,74-49-42(64)37(59)43(28(19-51)70-49)72-47-39(61)34(56)31(53)26(6)68-47)18-12-17-23(3)14-10-13-22(2)15-11-16-24(4)20-65-46-41(63)36(58)44(73-48-40(62)35(57)32(54)27(7)69-48)29(71-46)21-66-45-38(60)33(55)30(52)25(5)67-45/h9,13,16-17,25-49,51-64H,1,10-12,14-15,18-21H2,2-8H3/b22-13+,23-17+,24-16-/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+/m0/s1 |
InChI Key | IDLCGCOEKSNNME-ZVTZXDHXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H84O24 |
Molecular Weight | 1069.20 g/mol |
Exact Mass | 1068.53525354 g/mol |
Topological Polar Surface Area (TPSA) | 376.00 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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.43% | 97.36% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.81% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.00% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 86.98% | 98.95% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.60% | 91.49% |
CHEMBL3589 | P55263 | Adenosine kinase | 82.16% | 98.05% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.93% | 96.90% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.60% | 97.29% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.39% | 96.61% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.81% | 95.50% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.52% | 92.08% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.47% | 86.92% |
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.
Nicotiana tabacum |
PubChem | 163062570 |
LOTUS | LTS0201191 |
wikiData | Q105111412 |