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

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 5d773f21-dbb0-4be4-bbb5-cb1c91f3e4c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)O)CO)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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C59H96O27/c1-24-34(64)37(67)41(71)50(79-24)85-47-29(20-61)81-48(44(74)40(47)70)78-22-30-36(66)39(69)43(73)52(82-30)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59)83-49-45(75)46(27(63)21-77-49)84-51-42(72)38(68)35(65)28(19-60)80-51/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,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-,55-,56-,57+,58+,59-/m0/s1
InChI Key HZSHUPNBPRNZDF-UDWYBDIKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O27
Molecular Weight 1237.40 g/mol
Exact Mass 1236.61389778 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

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 98.66% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.00% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.63% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.56% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.11% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.27% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL2581 P07339 Cathepsin D 84.61% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.60% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 84.27% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.06% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.77% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.20% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.48% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.39% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 81.36% 92.50%
CHEMBL5028 O14672 ADAM10 80.77% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.69% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.58% 94.00%

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.
Akebia quinata

Cross-Links

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PubChem 162930708
LOTUS LTS0139942
wikiData Q105035842