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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 b26165fc-12df-4318-98a3-2c6e38e5ab70
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,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)COC(=O)C)O
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)COC(=O)C)O
InChI InChI=1S/C61H92O28/c1-11-25(2)51(78)89-49-48(75)61(24-81-26(3)64)29(18-56(49,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)82-27(4)65)84-55-47(88-53-42(73)40(71)39(70)32(20-62)83-53)44(43(74)45(86-55)50(76)77)85-54-46(38(69)31(67)22-80-54)87-52-41(72)37(68)30(66)21-79-52/h11-12,23,29-49,52-55,62,66-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11-/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,57-,58-,59+,60+,61-/m0/s1
InChI Key WYWZGOQZYNUGSF-MPAXRIHNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H92O28
Molecular Weight 1273.40 g/mol
Exact Mass 1272.57751227 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -0.40

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,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-8a-(acetyloxymethyl)-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.05% 93.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 91.91% 91.65%
CHEMBL221 P23219 Cyclooxygenase-1 91.84% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.98% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.59% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.88% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.75% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.43% 91.07%
CHEMBL5028 O14672 ADAM10 85.15% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.07% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.85% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.53% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.25% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.88% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.62% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.53% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.49% 89.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.59% 89.44%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.04% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.86% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.51% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 80.43% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.03% 99.17%

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.
Camellia sinensis

Cross-Links

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PubChem 11607810
LOTUS LTS0110217
wikiData Q105322788