PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-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]-4,5-dihydroxy-6-(hydroxymethyl)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

Top
Internal ID 3ae46ee4-581c-49e5-a176-a5aef26e12f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)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(C[C@H](C(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)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/C53H90O23/c1-22(2)10-9-13-53(8,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(58)20-69-45)23-11-14-52(7)32(23)24(56)16-31-50(5)17-25(57)44(49(3,4)30(50)12-15-51(31,52)6)75-48-43(39(65)35(61)28(19-55)72-48)74-46-41(67)37(63)34(60)27(18-54)71-46/h10,23-48,54-68H,9,11-21H2,1-8H3/t23-,24+,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 SDPJKRBUXSIVOP-MNZFEOBXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C53H90O23
Molecular Weight 1095.30 g/mol
Exact Mass 1094.58728911 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -0.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.51% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.51% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.00% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.28% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.58% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.18% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.89% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 90.77% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.55% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.44% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.38% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.35% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.18% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.76% 95.83%
CHEMBL2996 Q05655 Protein kinase C delta 85.27% 97.79%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.02% 96.90%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.24% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.67% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 82.66% 94.75%
CHEMBL2581 P07339 Cathepsin D 82.54% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.10% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.06% 91.07%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.83% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.21% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.18% 91.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.15% 95.58%
CHEMBL5028 O14672 ADAM10 80.60% 97.50%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.07% 97.25%

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.
Gynostemma pentaphyllum

Cross-Links

Top
PubChem 122365758
LOTUS LTS0071399
wikiData Q105250770