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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(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]-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

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Internal ID 73a39c20-b340-4cbd-9e9f-92cb6c12bd2d
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-[[(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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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(C(O7)CO)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]([C@H](O7)CO)O)O)O)C)O)C
InChI InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1
InChI Key TVWNWTCNFUZDDJ-JYNTUARCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 1.40

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)-2-[[(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]-4,5-dihydroxy-6-(hydroxymethyl)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
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.24% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.48% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 93.42% 95.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.28% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 92.85% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.64% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.70% 92.98%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.69% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 90.36% 95.38%
CHEMBL226 P30542 Adenosine A1 receptor 90.34% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.21% 96.77%
CHEMBL1871 P10275 Androgen Receptor 89.66% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.09% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.08% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.42% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.86% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.33% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.28% 94.45%
CHEMBL1977 P11473 Vitamin D receptor 84.38% 99.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.92% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.85% 97.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.69% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.88% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.79% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.18% 92.94%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.11% 96.67%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.96% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.93% 97.36%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.39% 94.01%

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 163187003
LOTUS LTS0021563
wikiData Q105265583