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Gleditsioside O

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 1fabb7ab-8b79-4afe-bd60-0fc0a79f5294
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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-tetradecahydropicene-4a-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)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)(C)C)COC(=O)C(=CCCC(C)(C=C)O)C)O)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)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](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)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
InChI InChI=1S/C88H138O37/c1-15-83(10,108)25-17-19-40(3)71(105)110-38-50-58(97)68(120-72(106)41(4)20-18-26-84(11,109)16-2)70(124-76-64(103)60(99)66(42(5)116-76)121-75-65(104)67(48(92)37-113-75)122-73-61(100)54(93)45(89)34-111-73)79(118-50)125-80(107)88-31-29-81(6,7)33-44(88)43-21-22-52-85(12)27-24-53(82(8,9)51(85)23-28-87(52,14)86(43,13)30-32-88)119-77-63(102)59(98)57(96)49(117-77)39-115-78-69(56(95)47(91)36-114-78)123-74-62(101)55(94)46(90)35-112-74/h15-16,19-21,42,44-70,73-79,89-104,108-109H,1-2,17-18,22-39H2,3-14H3/b40-19+,41-20+/t42-,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+,73-,74-,75-,76-,77-,78+,79-,83+,84+,85-,86+,87+,88-/m0/s1
InChI Key MKDLBAKSZDUCFK-AILKSGOISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C88H138O37
Molecular Weight 1788.00 g/mol
Exact Mass 1786.8916953 g/mol
Topological Polar Surface Area (TPSA) 563.00 Ų
XlogP 0.20

Synonyms

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(-)-Gleditsioside O

2D Structure

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2D Structure of Gleditsioside O

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 99.27% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.60% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.82% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.55% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.12% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.99% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.71% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.45% 85.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.77% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 88.67% 94.73%
CHEMBL5028 O14672 ADAM10 88.27% 97.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.95% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.06% 95.56%
CHEMBL1871 P10275 Androgen Receptor 86.43% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.19% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.40% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.19% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.55% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.06% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.01% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.70% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.47% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.40% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 80.84% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.18% 100.00%

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.
Gleditsia sinensis

Cross-Links

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PubChem 162982045
LOTUS LTS0080744
wikiData Q105165834