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(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-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 b8d274ae-d53e-43e9-a5ee-4963dc798d75
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-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(CC2O)C)C)(C)CO)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)CO)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)O)COC(=O)C)O
InChI InChI=1S/C59H92O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,27-47,50-53,60-61,63-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
InChI Key PRFTXYNGTPDAAH-MWQJAWBESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H92O27
Molecular Weight 1233.30 g/mol
Exact Mass 1232.58259765 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP -0.80

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,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-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 96.61% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.55% 96.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 95.38% 91.65%
CHEMBL221 P23219 Cyclooxygenase-1 91.22% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.89% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.75% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.73% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.28% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.76% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.17% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.44% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.15% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.96% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.91% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.88% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.84% 100.00%
CHEMBL5028 O14672 ADAM10 85.41% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.16% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.97% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.24% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.00% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.57% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.23% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.21% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.70% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.93% 96.90%

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 102466115
LOTUS LTS0216799
wikiData Q105213657