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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6aR,6bR,8R,8aR,12aS,14aR,14bS)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

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 327f0766-88d4-4ae9-a8db-725b7d9e8be1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6aR,6bR,8R,8aR,12aS,14aR,14bS)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H128O45/c1-27-57(119-70-55(104)60(36(89)25-112-70)121-67-48(97)42(91)33(86)22-109-67)47(96)52(101)71(113-27)125-64-53(102)58(120-73-56(105)62(59(29(3)114-73)116-30(4)85)123-69-50(99)44(93)35(88)24-111-69)28(2)115-74(64)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-51(100)46(95)45(94)37(21-83)117-72)61(54(103)63(124-75)66(106)107)122-68-49(98)43(92)34(87)23-110-68/h11-12,26-29,31-65,67-75,83,86-105H,13-25H2,1-10H3,(H,106,107)/t27-,28+,29+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75+,78-,79-,80+,81+,82+/m0/s1
InChI Key VHBRIMAQIPLDMO-FUALEZBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C82H128O45
Molecular Weight 1833.90 g/mol
Exact Mass 1832.7727619 g/mol
Topological Polar Surface Area (TPSA) 689.00 Ų
XlogP -6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6aR,6bR,8R,8aR,12aS,14aR,14bS)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.65% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.57% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.29% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.61% 89.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.90% 95.58%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.89% 97.36%
CHEMBL325 Q13547 Histone deacetylase 1 89.71% 95.92%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.42% 89.44%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.84% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.70% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.50% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.80% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 86.62% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.75% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.52% 97.09%
CHEMBL5028 O14672 ADAM10 84.79% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.33% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.31% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.42% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.15% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.89% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.80% 93.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.54% 86.92%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.99% 97.86%
CHEMBL226 P30542 Adenosine A1 receptor 80.75% 95.93%

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.
Saponaria officinalis

Cross-Links

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PubChem 163106290
LOTUS LTS0080830
wikiData Q105286300