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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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 1df120fc-90a7-425f-918d-6b35cefb5cf6
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,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C)O)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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)O)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/C67H106O35/c1-24-49(98-54-44(82)39(77)33(22-90-54)97-56-45(83)40(78)36(74)30(19-68)94-56)43(81)47(85)55(91-24)100-52-48(86)50(93-26(3)72)25(2)92-58(52)102-61(89)66-14-13-62(4,5)17-28(66)27-9-10-34-63(6)18-29(73)53(65(8,60(87)88)35(63)11-12-64(34,7)67(27,23-71)16-15-66)101-59-51(42(80)38(76)32(21-70)96-59)99-57-46(84)41(79)37(75)31(20-69)95-57/h9,24-25,28-59,68-71,73-86H,10-23H2,1-8H3,(H,87,88)/t24-,25+,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+,53-,54-,55-,56-,57-,58-,59-,63+,64+,65-,66-,67-/m0/s1
InChI Key RCWISKNUEHEHQK-YKEXGGCRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H106O35
Molecular Weight 1471.50 g/mol
Exact Mass 1470.6514651 g/mol
Topological Polar Surface Area (TPSA) 556.00 Ų
XlogP -4.30

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,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5R,6S)-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-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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 99.62% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.46% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.04% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.18% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.22% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 90.35% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.10% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.82% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.56% 97.09%
CHEMBL5028 O14672 ADAM10 85.29% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.25% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.74% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.64% 96.77%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.41% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.91% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.26% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.22% 99.23%

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 102600406
LOTUS LTS0028587
wikiData Q105234013