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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 374b3462-b6d4-4213-86a8-7c6318b6d1f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C)OC(=O)C)O)OC9C(C(CO9)(COC(=O)C)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O[C@H]9[C@@H]([C@](CO9)(COC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
InChI InChI=1S/C70H108O36/c1-27-49(102-56-45(83)42(80)37(23-92-56)101-57-46(84)43(81)40(78)35(21-71)99-57)51(103-61-54(87)70(91,26-94-61)25-93-29(3)74)48(86)59(95-27)104-53-52(98-31(5)76)50(97-30(4)75)28(2)96-60(53)106-63(90)68-16-15-64(6,7)19-33(68)32-11-12-38-65(8)20-34(77)55(105-58-47(85)44(82)41(79)36(22-72)100-58)67(10,62(88)89)39(65)13-14-66(38,9)69(32,24-73)18-17-68/h11,27-28,33-61,71-73,77-87,91H,12-26H2,1-10H3,(H,88,89)/t27-,28+,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-,65+,66+,67-,68-,69-,70+/m0/s1
InChI Key JVIFBTOPKFJKFL-NJFJMISQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C70H108O36
Molecular Weight 1525.60 g/mol
Exact Mass 1524.6620297 g/mol
Topological Polar Surface Area (TPSA) 548.00 Ų
XlogP -3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 99.56% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.13% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.97% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.47% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.38% 96.77%
CHEMBL2581 P07339 Cathepsin D 90.65% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.14% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 88.63% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.43% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.94% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.38% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.10% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.03% 100.00%
CHEMBL5028 O14672 ADAM10 86.39% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.41% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.21% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.97% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.96% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.70% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.64% 94.33%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.88% 91.65%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.56% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.91% 95.89%

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.
Polygala fallax

Cross-Links

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PubChem 102600404
LOTUS LTS0081180
wikiData Q105135737