[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

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Internal ID 93765d69-da74-46a0-ac25-0133ea563fa0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(C)(CCC=C(CO)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)O)O)O)OC9C(C(C(CO9)O)O)O)O)O)NC(=O)C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1CC(C(C(C1O)O)O)CO)O)C=C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@@H]2C[C@@]3([C@@H](C[C@@]4(C(=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]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)NC(=O)C)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C=C)O)O)O
InChI InChI=1S/C88H141NO43/c1-13-84(9,132-78-66(112)59(105)51(97)33(2)119-78)20-14-15-36(27-90)72(114)125-49-26-88(81(116)131-80-71(61(107)55(101)42(29-92)123-80)129-77-67(113)69(121-41-23-37(28-91)52(98)60(106)54(41)100)68(34(3)120-77)127-76-65(111)56(102)43(30-93)122-76)39(24-82(49,5)6)38-16-17-46-85(10)21-19-48(83(7,8)45(85)18-22-86(46,11)87(38,12)25-47(88)96)126-74-50(89-35(4)94)58(104)57(103)44(124-74)32-118-79-70(62(108)63(109)73(115)130-79)128-75-64(110)53(99)40(95)31-117-75/h13,15-16,33-34,37,39-71,73-80,90-93,95-113,115H,1,14,17-32H2,2-12H3,(H,89,94)/b36-15+/t33-,34+,37-,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-,73+,74+,75+,76+,77+,78+,79-,80+,84-,85+,86-,87-,88-/m1/s1
InChI Key XPGLFHXTYHTSBD-YZNLLPDLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C88H141NO43
Molecular Weight 1901.00 g/mol
Exact Mass 1899.8877321 g/mol
Topological Polar Surface Area (TPSA) 696.00 Ų
XlogP -5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 99.79% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.76% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.01% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.76% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.06% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.82% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL5028 O14672 ADAM10 91.47% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.08% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.02% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.17% 96.90%
CHEMBL2581 P07339 Cathepsin D 89.47% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.34% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.82% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.98% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.35% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.01% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.71% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.54% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.01% 95.83%
CHEMBL259 P32245 Melanocortin receptor 4 85.47% 95.38%
CHEMBL3401 O75469 Pregnane X receptor 85.12% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.69% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.44% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.34% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.28% 97.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.59% 91.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.53% 89.34%
CHEMBL5957 P21589 5'-nucleotidase 83.09% 97.78%
CHEMBL5255 O00206 Toll-like receptor 4 82.18% 92.50%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.11% 98.57%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.70% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.95% 97.14%
CHEMBL325 Q13547 Histone deacetylase 1 80.87% 95.92%

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.
Archidendron lucidum

Cross-Links

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PubChem 163106599
LOTUS LTS0127670
wikiData Q105338322