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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 62a2dfe2-272b-47d2-b432-a4b947090c28
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O)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(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C86H136O48/c1-28-42(93)47(98)53(104)74(119-28)131-66-57(108)62(127-75-56(107)50(101)61(29(2)120-75)126-72-59(110)64(35(92)24-116-72)129-73-60(111)63(34(91)25-117-73)128-70-51(102)43(94)33(90)23-115-70)30(3)121-78(66)134-80(114)86-18-16-81(4,5)20-32(86)31-10-11-40-82(6)14-13-41(83(7,27-89)39(82)12-15-85(40,9)84(31,8)17-19-86)125-79-67(132-77-55(106)49(100)45(96)37(22-88)123-77)58(109)65(68(133-79)69(112)113)130-71-52(103)46(97)38(26-118-71)124-76-54(105)48(99)44(95)36(21-87)122-76/h10,27-30,32-68,70-79,87-88,90-111H,11-26H2,1-9H3,(H,112,113)/t28-,29-,30+,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-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,82-,83-,84+,85+,86-/m0/s1
InChI Key RVIIIENFJAWAFW-MOGHNWINSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C86H136O48
Molecular Weight 1938.00 g/mol
Exact Mass 1936.8201061 g/mol
Topological Polar Surface Area (TPSA) 742.00 Ų
XlogP -8.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 98.86% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.23% 97.36%
CHEMBL2581 P07339 Cathepsin D 94.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.02% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.47% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.27% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.59% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 91.49% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.30% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.54% 97.33%
CHEMBL4302 P08183 P-glycoprotein 1 89.24% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.88% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.13% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.43% 99.17%
CHEMBL5028 O14672 ADAM10 85.15% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.63% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.77% 95.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.12% 89.44%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.06% 93.00%

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.
There are no matching plants.

Cross-Links

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PubChem 101606275
LOTUS LTS0218649
wikiData Q104247813