(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

Details

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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

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Operculina macrocarpa

Cross-Links

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PubChem 101587897
LOTUS LTS0137770
wikiData Q104914717