2-[[3,4-Dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Internal ID | 97dc75e3-a94f-4b42-923a-ecb1b597da9a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | 2-[[3,4-dihydroxy-6-[14-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | 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)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C56H94O31/c1-7-56(6,87-55-49(86-53-45(74)40(69)35(64)29(19-59)81-53)46(75)47(30(20-60)82-55)84-51-43(72)38(67)33(62)27(17-57)79-51)16-10-15-24(3)12-8-11-23(2)13-9-14-25(4)21-76-54-48(85-52-44(73)39(68)34(63)28(18-58)80-52)41(70)36(65)31(83-54)22-77-50-42(71)37(66)32(61)26(5)78-50/h7,11,14-15,26-55,57-75H,1,8-10,12-13,16-22H2,2-6H3 |
InChI Key | LIZVACWNHSZJPO-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H94O31 |
Molecular Weight | 1263.30 g/mol |
Exact Mass | 1262.5779062 g/mol |
Topological Polar Surface Area (TPSA) | 495.00 Ų |
XlogP | -5.00 |
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 | 97.81% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.93% | 97.25% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.44% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.91% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.08% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.77% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.50% | 96.61% |
CHEMBL3589 | P55263 | Adenosine kinase | 82.26% | 98.05% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.20% | 96.90% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.83% | 95.50% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.38% | 92.08% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.24% | 86.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.93% | 95.93% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.86% | 83.57% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.60% | 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.
Capsicum annuum |
PubChem | 163008923 |
LOTUS | LTS0067729 |
wikiData | Q105152454 |