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Songaroside A

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 5288e773-fd6a-4b27-bfab-424c83635dc2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[(2R,3S,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9S,10R,12aS,14bS)-10-[(2R,3R,4R,5R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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)OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)OC1C(C(C(CO1)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)O)O)C)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)O[C@@H]3[C@@H]([C@@H](CO[C@@H]3O[C@@H]4CC[C@@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)O)O)C)O)O)O
InChI InChI=1S/C76H124O39/c1-27-40(82)46(88)52(94)63(103-27)110-57-29(3)105-65(56(98)50(57)92)112-59-42(84)32(80)23-100-67(59)109-39-13-14-72(6)37(73(39,7)26-79)12-15-75(9)38(72)11-10-30-31-20-71(4,5)16-18-76(31,19-17-74(30,75)8)70(99)115-69-61(114-68-60(43(85)33(81)24-101-68)113-66-54(96)48(90)44(86)34(21-77)106-66)49(91)45(87)36(108-69)25-102-62-55(97)51(93)58(35(22-78)107-62)111-64-53(95)47(89)41(83)28(2)104-64/h10,27-29,31-69,77-98H,11-26H2,1-9H3/t27-,28-,29-,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+,60-,61+,62-,63-,64+,65-,66-,67+,68+,69+,72+,73+,74-,75+,76-/m0/s1
InChI Key YPPZNCHAPADHEU-HEVCLDAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C76H124O39
Molecular Weight 1661.80 g/mol
Exact Mass 1660.7719741 g/mol
Topological Polar Surface Area (TPSA) 610.00 Ų
XlogP -6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Songaroside A

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 98.37% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.41% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.16% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.89% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.43% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.14% 86.92%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.49% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.29% 95.50%
CHEMBL2581 P07339 Cathepsin D 87.14% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.86% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.93% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.56% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.57% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.56% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.51% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 80.39% 90.17%

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.
Buddleja officinalis

Cross-Links

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PubChem 162804298
LOTUS LTS0224402
wikiData Q105351771