PlantaeDB Logo
Login Sign-up

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

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 cd3ccfa1-9c12-4392-bfa6-e6df3f0255b9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OC4COC(C(C4O)OC5C(C(C(C(O5)CO)O)O)O)OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4CO[C@H]([C@@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6CC[C@@]7([C@H]8CC[C@@]91[C@@H]2CC(CC[C@]2(CO9)[C@@H](C[C@]1([C@@]8(CC[C@H]7C6(C)C)C)C)O)(C)C)C)CO)O)O)O)O
InChI InChI=1S/C58H96O25/c1-24-34(63)39(68)42(71)48(76-24)81-44-37(66)27(20-60)78-51(46(44)83-47-41(70)35(64)25(61)21-73-47)79-28-22-74-50(45(38(28)67)82-49-43(72)40(69)36(65)26(19-59)77-49)80-33-11-12-54(6)29(53(33,4)5)9-13-55(7)30(54)10-14-58-31-17-52(2,3)15-16-57(31,23-75-58)32(62)18-56(55,58)8/h24-51,59-72H,9-23H2,1-8H3/t24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39+,40-,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,54-,55+,56-,57+,58-/m0/s1
InChI Key UCJHKYLRDANBFH-INKLXMQNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C58H96O25
Molecular Weight 1193.40 g/mol
Exact Mass 1192.62406854 g/mol
Topological Polar Surface Area (TPSA) 385.00 Ų
XlogP -0.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.00% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.49% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.93% 97.36%
CHEMBL233 P35372 Mu opioid receptor 90.66% 97.93%
CHEMBL2581 P07339 Cathepsin D 90.36% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.06% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 89.05% 92.98%
CHEMBL1937 Q92769 Histone deacetylase 2 88.66% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.93% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 87.65% 97.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.52% 91.24%
CHEMBL3589 P55263 Adenosine kinase 87.44% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.96% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.23% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.03% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.60% 92.88%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.15% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.27% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.93% 96.21%
CHEMBL259 P32245 Melanocortin receptor 4 83.53% 95.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.32% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.22% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.50% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.39% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.18% 95.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.96% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.89% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.85% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 80.63% 98.10%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.37% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.32% 89.00%

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.
Ardisia gigantifolia

Cross-Links

Top
PubChem 162898428
LOTUS LTS0215604
wikiData Q105269945