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Yesanchinoside F

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 89572f0c-c42c-4207-8b4e-36365772eacc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C8(C3C(C(CC8)O)(C)C)C)C)COC(=O)C)O)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]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)[C@@]8([C@@H]3C([C@H](CC8)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
InChI InChI=1S/C56H94O24/c1-23(2)12-11-15-56(10,80-50-45(71)41(67)37(63)31(77-50)22-73-48-43(69)40(66)36(62)29(20-57)76-48)26-13-17-54(8)34(26)27(59)18-32-53(7)16-14-33(60)52(5,6)47(53)28(19-55(32,54)9)75-51-46(42(68)38(64)30(78-51)21-72-25(4)58)79-49-44(70)39(65)35(61)24(3)74-49/h12,24,26-51,57,59-71H,11,13-22H2,1-10H3/t24-,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+,53+,54+,55+,56-/m0/s1
InChI Key SNPBSTALMDUCRQ-GYDRUNPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H94O24
Molecular Weight 1151.30 g/mol
Exact Mass 1150.61350386 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -0.60

Synonyms

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(+)-Yesanchinoside F
SNPBSTALMDUCRQ-GYDRUNPJSA-
InChI=1/C56H94O24/c1-23(2)12-11-15-56(10,80-50-45(71)41(67)37(63)31(77-50)22-73-48-43(69)40(66)36(62)29(20-57)76-48)26-13-17-54(8)34(26)27(59)18-32-53(7)16-14-33(60)52(5,6)47(53)28(19-55(32,54)9)75-51-46(42(68)38(64)30(78-51)21-72-25(4)58)79-49-44(70)39(6

2D Structure

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2D Structure of Yesanchinoside F

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.64% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.11% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.57% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 93.28% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.54% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.62% 95.50%
CHEMBL1914 P06276 Butyrylcholinesterase 90.90% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.90% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.81% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.19% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.12% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.94% 92.50%
CHEMBL2581 P07339 Cathepsin D 84.44% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.91% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.81% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.08% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.30% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 81.91% 94.75%
CHEMBL5028 O14672 ADAM10 81.77% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.49% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.99% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.94% 91.24%
CHEMBL1951 P21397 Monoamine oxidase A 80.25% 91.49%

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.
Panax japonicus

Cross-Links

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PubChem 11018665
LOTUS LTS0124007
wikiData Q105256608