[(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-yl] (2R)-2-methylbutanoate

Details

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Internal ID d918c1ec-67e6-4d09-b1de-f926f90910ce
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C(OC(C1O)OCCC(=C)CCC=C(C)CO)COC(=O)C)O
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OCCC(=C)CC/C=C(/C)\CO)COC(=O)C)O
InChI InChI=1S/C23H38O9/c1-6-16(4)22(28)32-21-19(26)18(13-30-17(5)25)31-23(20(21)27)29-11-10-14(2)8-7-9-15(3)12-24/h9,16,18-21,23-24,26-27H,2,6-8,10-13H2,1,3-5H3/b15-9-/t16-,18-,19-,20-,21+,23-/m1/s1
InChI Key MRIMBUIEDAQFSE-RPRWTWKRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H38O9
Molecular Weight 458.50 g/mol
Exact Mass 458.25158279 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-yl] (2R)-2-methylbutanoate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.56% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.10% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.02% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.63% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.05% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.66% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 87.72% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 87.13% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.74% 96.77%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.65% 82.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.79% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.42% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.28% 94.33%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 84.21% 97.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.77% 97.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.68% 89.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.09% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.55% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 81.47% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%

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.
Tetraneuris linearifolia

Cross-Links

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PubChem 163031167
LOTUS LTS0181668
wikiData Q105170620