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[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-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

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 19ed1fb5-f812-4972-b165-b956861fb4cd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-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(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)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@@]6(CC[C@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
InChI InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+,41+,42+,43+,44-/m0/s1
InChI Key VTZDPCBUMTUOMY-VUAWSKBZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O15
Molecular Weight 843.00 g/mol
Exact Mass 842.50277165 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-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

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 98.61% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 97.67% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.07% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.85% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.17% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.15% 97.21%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 92.93% 97.31%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.81% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.14% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.38% 89.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.38% 85.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.78% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.67% 89.00%
CHEMBL1871 P10275 Androgen Receptor 89.56% 96.43%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.04% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.95% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.76% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.67% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.23% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.80% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.75% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.70% 95.58%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.63% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 85.63% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 84.59% 95.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.46% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.06% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.00% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.78% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.93% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.74% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 81.53% 91.19%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.14% 97.86%
CHEMBL3401 O75469 Pregnane X receptor 80.67% 94.73%
CHEMBL5028 O14672 ADAM10 80.48% 97.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.31% 92.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.10% 100.00%

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 163007463
LOTUS LTS0092706
wikiData Q105293114