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[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] 3-methylbutanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5e9fce51-0742-4019-97c5-4129a646f3b4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1CC(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)OC3O)C)O)(C)C
SMILES (Isomeric) CC(C)CC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@@H]3O)C)O)(C)C
InChI InChI=1S/C57H94O24/c1-24(2)16-35(62)77-34-19-51(3,4)17-31-56-15-11-30-53(7)13-12-33(52(5,6)29(53)10-14-54(30,8)55(56,9)18-32(61)57(31,34)50(71)81-56)78-48-44(80-47-43(70)40(67)37(64)26(20-58)74-47)39(66)28(23-73-48)76-49-45(41(68)38(65)27(21-59)75-49)79-46-42(69)36(63)25(60)22-72-46/h24-34,36-50,58-61,63-71H,10-23H2,1-9H3/t25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,53+,54-,55+,56+,57-/m1/s1
InChI Key KHMRAQVBIYRQOZ-OZWMPTMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H94O24
Molecular Weight 1163.30 g/mol
Exact Mass 1162.61350386 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] 3-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
CHEMBL221 P23219 Cyclooxygenase-1 98.19% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.68% 91.24%
CHEMBL4302 P08183 P-glycoprotein 1 92.96% 92.98%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 92.48% 95.36%
CHEMBL2581 P07339 Cathepsin D 92.29% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.02% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.88% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.46% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 89.35% 98.10%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 88.34% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.93% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.69% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 87.58% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.74% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.63% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.62% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.07% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.94% 97.14%
CHEMBL1871 P10275 Androgen Receptor 84.66% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 84.37% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.36% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.03% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.76% 97.33%
CHEMBL5028 O14672 ADAM10 83.07% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.69% 92.88%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.68% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.58% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.45% 97.28%
CHEMBL259 P32245 Melanocortin receptor 4 81.52% 95.38%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.24% 96.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.22% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.55% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.29% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.25% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.25% 95.50%

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.
Lysimachia capillipes

Cross-Links

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PubChem 162972638
LOTUS LTS0200152
wikiData Q105141234