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Ardisicrenoside B

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 e45fed02-a535-47b5-8ec9-1baf4a47d196
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(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-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)CO)CO9)O)C)C)C
SMILES (Isomeric) C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(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)CO
InChI InChI=1S/C52H86O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h23-45,53-65H,7-22H2,1-6H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/s1
InChI Key RDBUKNALARTFFW-VKKSEJOZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H86O22
Molecular Weight 1063.20 g/mol
Exact Mass 1062.56107437 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -0.90

Synonyms

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3-O-(xylopyranosyl-1-2-(glucopyranosyl-1-4-(glucopyranosyl-1-2)arabinopyranosyl))-13,28-epoxy-16,30-oleananediol
RefChem:113793
(2S,3R,4S,5S,6R)-2-((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-2-(((1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-10-yl)oxy)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
ardisiacrenoside B
160791-12-8

2D Structure

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2D Structure of Ardisicrenoside B

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.07% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.24% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.54% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.46% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.26% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.67% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.56% 96.21%
CHEMBL233 P35372 Mu opioid receptor 87.47% 97.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.85% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.79% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.77% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.59% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.43% 95.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.55% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.43% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.23% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 82.71% 90.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.79% 91.03%
CHEMBL1871 P10275 Androgen Receptor 81.73% 96.43%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.50% 95.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.46% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.43% 94.33%
CHEMBL2996 Q05655 Protein kinase C delta 80.76% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.71% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.27% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.14% 94.45%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.08% 82.50%

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.
Ardisia crenata

Cross-Links

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PubChem 10373894
LOTUS LTS0055678
wikiData Q105234137