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Esculentoside A

CAT: 0013-GTR19170706-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19170706-06Size:100 mg
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Description
Esculentoside A
CAS Number
65497-07-6
Product Name Alternative
Esculentoside A, Inhibitor, inhibit, NFκB, NF-κB, Nuclear factor-kappaB, Nuclear factor-κB, NF-kB, NFkB, Cyclooxygenase, COX
Field of Research
Immunology & Inflammation, Neuroscience, Signal Transduction
Purity
98.00% (May vary between batches)
Solubility
DMSO:60 mg/mL (72.55 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (2.42 mM)
Smiles
COC (=O) [C@@]1 (C) CC[C@@]2 (CC[C@]3 (C) C (=CC[C@@H]4[C@@]5 (C) C[C@H] (O) [C@H] (O[C@@H]6OC[C@@H] (O[C@@H]7O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]7O) [C@H] (O) [C@H]6O) [C@@] (C) (CO) [C@@H]5CC[C@@]34C) [C@@H]2C1) C (O) =O
Molecular Formula
C42H66O16
Molecular Weight
826.96
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Esculentoside A

esculentoside A has been reported in Phytolacca acinosa, Phytolacca americana, and other organisms with data available.

CAS Number65497-07-6
PubChem CID11657924
IUPAC Name(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC42H66O16
Molecular Weight827.0
XLogP0.8
Topological Polar Surface Area262
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count58
Formal Charge0
Complexity1610
SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
ZMXKPCHQLHYTHY-OWRBLJEPSA-N
Chemical Structure
2D Structure
2D structure of Esculentoside A
CAS: 65497-07-6
CID: 11657924
Formula: C42H66O16
MW: 827.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight827.0
XLogP30.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass826.43508601
Monoisotopic Mass826.43508601
Topological Polar Surface Area262 Ų
Heavy Atom Count58
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
OE33280-01Esculentoside A
TN4014Esculentoside B
T123975Esculentoside D
T125726Esculentoside S
HY-N0632REsculentoside A (Standard)
300243Esculentoside C
MBS5789964Esculentoside E

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