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[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-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

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 ebf19036-f831-4efe-86a8-2d671bf8285d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-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(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)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](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)C)C)(C)C)O)O)C)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
InChI InChI=1S/C69H112O36/c1-24-37(78)43(84)54(103-59-46(87)42(83)40(81)32(18-70)97-59)62(95-24)100-51-31(76)22-93-57(48(51)89)99-50-25(2)96-58(47(88)44(50)85)102-53-39(80)30(75)21-94-61(53)105-63(91)69-14-13-64(3,4)15-27(69)26-9-10-35-65(5)16-28(73)55(66(6,23-72)34(65)11-12-67(35,7)68(26,8)17-36(69)77)104-60-49(90)52(41(82)33(19-71)98-60)101-56-45(86)38(79)29(74)20-92-56/h9,24-25,27-62,70-90H,10-23H2,1-8H3/t24-,25-,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-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65+,66-,67+,68+,69+/m0/s1
InChI Key RGVLCQHWHWBIKL-DFNPAHTKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C69H112O36
Molecular Weight 1517.60 g/mol
Exact Mass 1516.6933299 g/mol
Topological Polar Surface Area (TPSA) 571.00 Ų
XlogP -5.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-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 98.92% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.04% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.18% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.09% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.99% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.52% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.73% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.02% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.32% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.49% 87.67%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 85.93% 91.65%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.96% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 84.63% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.14% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.79% 95.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.54% 92.78%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.03% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.82% 94.33%
CHEMBL5028 O14672 ADAM10 81.49% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.59% 86.92%

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.
Eschenbachia blinii

Cross-Links

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PubChem 162948629
LOTUS LTS0082741
wikiData Q105236103