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[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-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 dec257c6-8541-42c2-a668-94c96ce2eaae
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides
IUPAC Name [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-carboxylate
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)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(CO1)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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)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)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/C92H146O53/c1-29-44(100)50(106)57(113)79(128-29)141-71-62(118)67(137-80-61(117)54(110)66(30(2)129-80)136-77-64(120)69(36(99)25-125-77)139-78-65(121)68(35(98)26-126-78)138-75-55(111)45(101)34(97)24-124-75)31(3)130-84(71)145-86(123)92-18-16-87(4,5)20-33(92)32-10-11-42-88(6)14-13-43(89(7,28-96)41(88)12-15-91(42,9)90(32,8)17-19-92)135-85-72(142-82-59(115)52(108)47(103)38(22-94)132-82)63(119)70(73(143-85)74(122)144-83-60(116)53(109)48(104)39(23-95)133-83)140-76-56(112)49(105)40(27-127-76)134-81-58(114)51(107)46(102)37(21-93)131-81/h10,28-31,33-73,75-85,93-95,97-121H,11-27H2,1-9H3/t29-,30-,31+,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-,70-,71+,72+,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,88-,89-,90+,91+,92-/m0/s1
InChI Key DMFZWPGLOKFXKC-OSATYQCNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C92H146O53
Molecular Weight 2100.10 g/mol
Exact Mass 2098.8729295 g/mol
Topological Polar Surface Area (TPSA) 821.00 Ų
XlogP -10.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (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-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 99.13% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.61% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.27% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.69% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 93.03% 92.98%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.97% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.37% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.18% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.85% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.77% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.02% 96.77%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.86% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.73% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.42% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.42% 95.50%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.63% 91.83%
CHEMBL5028 O14672 ADAM10 81.42% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101606276
LOTUS LTS0102607
wikiData Q104247814