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Balagyptin

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 0f273da5-a725-45b9-bf55-eaf08e928f89
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[[3,4-dihydroxy-6-[[16-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)O)O)C)C)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC(C6C(C)O)O)C)C)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O)O
InChI InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3
InChI Key DHEBGTQGALZORI-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O16
Molecular Weight 788.90 g/mol
Exact Mass 788.41943595 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -0.60

Synonyms

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172046-43-4
I(2)-D-Glucopyranoside, (3I(2),16I(2),20R)-16,20-dihydroxypregn-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[6-deoxy-I+/--L-mannopyranosyl-(1a6)]-

2D Structure

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2D Structure of Balagyptin

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.02% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.96% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.97% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.63% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.87% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.59% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.50% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.50% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.44% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.18% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.70% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 88.22% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.80% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.37% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.88% 89.05%
CHEMBL1937 Q92769 Histone deacetylase 2 85.35% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.16% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.09% 95.58%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.38% 98.05%
CHEMBL1871 P10275 Androgen Receptor 82.18% 96.43%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.74% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.51% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.50% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.64% 93.04%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.58% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.30% 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.
Balanites aegyptiaca

Cross-Links

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PubChem 131753108
LOTUS LTS0035201
wikiData Q104979916