Structure Database (LMSD)
Common Name
Escin IIb
Systematic Name
21-angeloyl-22-acetyl-protoaescigenin 3-O[β-D-xylopyranosyl (1-2)][β-D-glucopyranosyl (1-4)]-β-D-glucopyranosiduronic acid
Synonyms
- Aescin IIb
3D model of Escin IIb
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aesculus hippocastanum
(#43364)
Magnoliopsida
(#3398)
Bioactive saponins and glycosides. III. Horse chestnut. (1): The structures, inhibitory effects on ethanol absorption, and hypoglycemic activity of escins Ia, Ib, IIa, IIb, and IIIa from the seeds of Aesculus hippocastanum L.,
Chem Pharm Bull (Tokyo), 1996
Chem Pharm Bull (Tokyo), 1996
Pubmed ID:
8795266
String Representations
InChiKey (Click to copy)
MLLNRQWNTKNRGQ-GJSMMZDWSA-N
InChi (Click to copy)
InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,59-66H,12-22H2,1-9H3,(H,67,68)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40+,41-,42-,43-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)C[C@@H](O)[C@]4(CO)[C@@]([H])(CC(C)(C)[C@@H](OC(=O)/C(/C)=C\C)[C@@H]4OC(C)=O)C3=CC[C@]1([H])[C@]1(C)[C@]([H])([C@](CO)(C)[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](C(=O)O)O3)CC1)CC2)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
8
Aromatic Rings
Rotatable Bonds
15
Van der Waals Molecular Volume
1032.85
Topological Polar Surface Area
374.02
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
23
logP
5.61
Molar Refractivity
274.18
Admin
Created at
7th Oct 2024
Updated at
7th Oct 2024