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(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-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 13efcb9a-95fc-410e-9cc7-12a898668999
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)O)C
SMILES (Isomeric) C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)O)C
InChI InChI=1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(50)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-22(38(42)44)61-41-37(34(56)31(53)24(18-49)63-41)65-39-35(57)32(54)25(19-60-39)64-40-36(58)33(55)30(52)23(17-48)62-40/h20-41,48-59H,9-19H2,1-8H3/t20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40+,41+,44+,45+,46+,47-/m0/s1
InChI Key KJYLEUAWRQFTNS-ONOONZPDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O19
Molecular Weight 949.10 g/mol
Exact Mass 948.52938032 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,6S,8R,9R,10R,12R,13R,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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-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
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.03% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.50% 96.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.46% 95.58%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.34% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.04% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.89% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.19% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 92.94% 95.00%
CHEMBL4302 P08183 P-glycoprotein 1 92.52% 92.98%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.45% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.22% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.22% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.94% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.40% 95.50%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 90.69% 91.83%
CHEMBL1871 P10275 Androgen Receptor 90.11% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 89.95% 95.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.29% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.26% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.49% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.85% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.70% 94.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.98% 97.31%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.66% 99.17%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.28% 97.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.95% 96.90%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 83.46% 94.01%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.31% 95.42%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.42% 97.36%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.25% 96.67%
CHEMBL1977 P11473 Vitamin D receptor 81.80% 99.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.61% 90.24%
CHEMBL3714531 Q6P988 Palmitoleoyl-protein carboxylesterase NOTUM 81.04% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.84% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.80% 97.28%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.21% 97.21%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.10% 91.03%

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 163040094
LOTUS LTS0183154
wikiData Q105142051