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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10R,12R,13S,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-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-6-(hydroxymethyl)oxane-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

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Internal ID 538ce267-9029-48bf-9cce-c95e35fa0584
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10R,12R,13S,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-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-6-(hydroxymethyl)oxane-3,4,5-triol
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)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)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)CO)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](CO8)O)O)O)O)O)O)C
InChI InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/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-,50-,51+,52+,53-/m0/s1
InChI Key NODILNFGTFIURN-GUNBFZESSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H90O22
Molecular Weight 1079.30 g/mol
Exact Mass 1078.59237449 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10R,12R,13S,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-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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-6-(hydroxymethyl)oxane-3,4,5-triol

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
CHEMBL3038455 P54646 AMPK alpha2/beta1/gamma1 16.8 nM
 EC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.42% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.04% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.21% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.35% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.71% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.15% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.41% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.95% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.52% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.26% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.62% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.17% 94.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.78% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.80% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.79% 97.14%
CHEMBL2581 P07339 Cathepsin D 84.14% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.96% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 83.58% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.30% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.96% 95.83%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.89% 82.69%
CHEMBL5028 O14672 ADAM10 82.84% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.49% 92.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.48% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.99% 92.86%

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 vietnamensis

Cross-Links

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PubChem 162947475
LOTUS LTS0270672
wikiData Q105182500