PlantaeDB Logo
Login Sign-up

[(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] hexanoate

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

Top
Internal ID 8a7c9e94-4d83-42f5-9ecc-fc5af8856b77
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] hexanoate
SMILES (Canonical) CCCCCC(=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) CCCCCC(=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/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,54+,55-,56+,57+,58-/m1/s1
InChI Key QFCPRKADRIVFOU-DEHVKKEISA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C58H96O24
Molecular Weight 1177.40 g/mol
Exact Mass 1176.62915392 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 1.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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] hexanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

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

Targets

Top

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 98.38% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 96.62% 91.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.88% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.80% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.30% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.04% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.81% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 91.48% 97.79%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 91.40% 95.36%
CHEMBL299 P17252 Protein kinase C alpha 90.90% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.87% 100.00%
CHEMBL1871 P10275 Androgen Receptor 90.70% 96.43%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.37% 82.50%
CHEMBL4302 P08183 P-glycoprotein 1 90.25% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.70% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.43% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.70% 94.33%
CHEMBL259 P32245 Melanocortin receptor 4 88.31% 95.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.10% 92.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.80% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.72% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.85% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.58% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.39% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 86.39% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.27% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.13% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.61% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.56% 97.36%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.28% 91.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL233 P35372 Mu opioid receptor 82.71% 97.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.47% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.84% 97.14%
CHEMBL5028 O14672 ADAM10 80.10% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.07% 97.50%

Plants that contains it

Top
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

Top
PubChem 11506357
LOTUS LTS0091902
wikiData Q105219484