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[(2R,3S,4S,5R,6R)-6-[[(4S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-acetyloxy-4a-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 b38f877f-3a5d-4b5a-bcb9-4a704745a280
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-acetyloxy-4a-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2CC(CC3C2(C(CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)OC(=O)C)CO)(C)C)O)O)O
SMILES (Isomeric) CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC(C[C@@H]3[C@]2([C@@H](C[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)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)O)O)O)O)O)C)C)C)OC(=O)C)CO)(C)C)O)O)O
InChI InChI=1S/C63H102O30/c1-25(67)82-21-31-41(71)46(76)50(80)55(88-31)92-37-17-58(3,4)16-28-27-10-11-35-60(7)14-13-36(59(5,6)34(60)12-15-61(35,8)62(27,9)18-38(85-26(2)68)63(28,37)24-66)91-57-52(43(73)33(23-84-57)90-54-49(79)45(75)40(70)30(20-65)87-54)93-56-51(81)47(77)42(72)32(89-56)22-83-53-48(78)44(74)39(69)29(19-64)86-53/h10,28-57,64-66,69-81H,11-24H2,1-9H3/t28-,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-,60-,61+,62+,63+/m0/s1
InChI Key NARSECCSDCFQIZ-HJVHEQMCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O30
Molecular Weight 1339.50 g/mol
Exact Mass 1338.64559183 g/mol
Topological Polar Surface Area (TPSA) 469.00 Ų
XlogP -2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-acetyloxy-4a-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 97.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.18% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.49% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.90% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.62% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.53% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.19% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 87.92% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.83% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.39% 100.00%
CHEMBL5028 O14672 ADAM10 86.24% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.00% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.94% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.92% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.87% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.33% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.60% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.24% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.17% 96.77%
CHEMBL1871 P10275 Androgen Receptor 82.03% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.55% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.87% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.10% 91.19%

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.
Lysimachia foenum-graecum

Cross-Links

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PubChem 162874681
LOTUS LTS0075922
wikiData Q105176498