[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

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Internal ID 2a7549f6-d38d-466a-8c30-0e8a7d670625
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5O)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(C[C@H]5O)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C59H96O27/c1-23-34(64)38(68)42(72)49(79-23)84-46-28(19-60)81-48(45(75)41(46)71)78-21-29-37(67)40(70)44(74)51(82-29)86-53(76)59-16-15-54(3,4)17-26(59)25-9-10-31-55(5)13-12-33(56(6,22-61)30(55)11-14-57(31,7)58(25,8)18-32(59)63)83-52-47(36(66)27(62)20-77-52)85-50-43(73)39(69)35(65)24(2)80-50/h9,23-24,26-52,60-75H,10-22H2,1-8H3/t23-,24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59+/m0/s1
InChI Key CWYUSFMWQKCWDK-AAVGEHTMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O27
Molecular Weight 1237.40 g/mol
Exact Mass 1236.61389778 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 97.77% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.87% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.32% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.04% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.57% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.46% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.03% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.20% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.79% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.19% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.45% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.97% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.87% 95.50%
CHEMBL5028 O14672 ADAM10 84.15% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.69% 96.77%
CHEMBL325 Q13547 Histone deacetylase 1 83.63% 95.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.09% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.55% 91.65%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.47% 94.33%

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.
Hedera helix

Cross-Links

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PubChem 163191872
LOTUS LTS0216905
wikiData Q104971683