(11R)-11-[(2R,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid
Internal ID | d1327b18-176c-4239-9355-189300dcf640 |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | (11R)-11-[(2R,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid |
SMILES (Canonical) | CCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(CO1)O)O)OC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O |
SMILES (Isomeric) | CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]2[C@H]([C@H]([C@H](C(O2)C)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)C)O)O)O)O[C@H]5C([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
InChI | InChI=1S/C45H80O24/c1-5-6-12-15-23(16-13-10-8-7-9-11-14-17-26(48)49)64-45-40(28(51)24(47)19-60-45)69-42-35(58)32(55)37(21(3)62-42)66-44-36(59)39(68-43-34(57)31(54)29(52)25(18-46)65-43)38(22(4)63-44)67-41-33(56)30(53)27(50)20(2)61-41/h20-25,27-47,50-59H,5-19H2,1-4H3,(H,48,49)/t20-,21?,22+,23-,24-,25-,27+,28+,29-,30-,31+,32-,33+,34?,35+,36+,37+,38+,39+,40-,41+,42+,43+,44-,45-/m1/s1 |
InChI Key | AMLDKRHUGXEVNP-WMIXUMDASA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H80O24 |
Molecular Weight | 1005.10 g/mol |
Exact Mass | 1004.50395341 g/mol |
Topological Polar Surface Area (TPSA) | 372.00 Ų |
XlogP | -1.20 |
There are no found synonyms. |
![2D Structure of (11R)-11-[(2R,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid 2D Structure of (11R)-11-[(2R,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6S)-3-hydroxy-6-methyl-4-[(2S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyhexadecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/65938ba0-861f-11ee-bd92-edec15ba5376.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 |
---|---|---|---|---|
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.68% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.75% | 92.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 92.23% | 97.86% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.93% | 93.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.36% | 97.36% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.86% | 97.29% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.48% | 96.61% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.56% | 100.00% |
CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.30% | 96.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.29% | 91.24% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.85% | 92.08% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.51% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.65% | 95.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.44% | 96.47% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.83% | 96.00% |
CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.72% | 91.81% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.71% | 100.00% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.83% | 92.32% |
CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.22% | 98.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.40% | 90.71% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.29% | 93.00% |
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.
Operculina macrocarpa |
PubChem | 101587897 |
LOTUS | LTS0137770 |
wikiData | Q104914717 |