General Information of Drug (ID: DMFESG7)

Drug Name
Aescin
Synonyms
escin Ib; UNII-QYK0D6H79O; 26339-90-2; QYK0D6H79O; CHEBI:2500; C55H86O24; escine Ib; escin-Ib; EscinI B; 6805-41-0; 11072-93-8; EINECS 247-619-4; Reparil (TN); Aescine (DCF); AESCIN IB(SH); AC1O52HI; CHEMBL505939; 8115AH; AKOS030530175; beta-D-Glucopyranosiduronic acid, (3beta,16alpha,21beta(Z),22alpha)-22-(acetyloxy)-16,24,28-trihydroxy-21-((2-methyl-1-oxo-2-butenyl)oxy)olean-12-en-3-yl O-beta-D-glucopyranosyl-(1.2)-O-(beta-D-glucopyranosyl-(1.4))-; N2164; D07912; C08921; 339E902; UNII-RUU8G67GQM component AXNVH
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Chemical Identifiers
Formula
C55H86O24
Canonical SMILES
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
InChI
1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
InChIKey
AXNVHPCVMSNXNP-OXPBSUTMSA-N
Cross-matching ID
PubChem CID
6476031
ChEBI ID
CHEBI:2500
CAS Number
26339-90-2
TTD ID
D07QQD

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015