Details of the Drug

General Information of Drug (ID: DM8ENQZ)

• Drug Name: Gypenoside XVII
• Synonyms: Ginsenoside XVII; Gynosaponin S; Q27146716; ZINC253387973; 80321-69-3; AKOS027251125; C20736; CHEBI:77155; CHEMBL504441; CS-4163; GYPENOSIDE-XVII; Gypenoside XVII; HY-N0553; N2767; Y0100; s9207
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 947.2
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C48H82O18
  IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
  Canonical SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
  InChI: ZRBFCAALKKNCJG-SJYBZOGZSA-N
  InChIKey: 1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1
• Cross-matching ID:
  PubChem CID: 44584555
  ChEBI ID: CHEBI:77155
  CAS Number: 80321-69-3
  INTEDE ID: DR2693

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-glucosidase (bglA) Main DME	DEVLXCG	R7LVY8_9FUSO	Substrate	[1]

References

• [1] Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.