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[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 707ce971-36d1-46b7-b2a7-2794b25cd628
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C
InChI InChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30(76-49)22-72-25(3)59/h11,26-51,57-58,60-71H,10,12-23H2,1-9H3/t26-,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 SNHCPECPLQRJNL-GUFPZNPDSA-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 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 99.07% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.23% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.82% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.36% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.87% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.16% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 88.38% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.09% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 88.05% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.66% 89.00%
CHEMBL5028 O14672 ADAM10 85.19% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.92% 96.90%
CHEMBL2581 P07339 Cathepsin D 84.05% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.05% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.94% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.73% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.53% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.25% 93.04%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.25% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.23% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.81% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.75% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.29% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%

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 notoginseng
Panax vietnamensis

Cross-Links

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PubChem 162994335
LOTUS LTS0043087
wikiData Q105256431