Details of the Drug

General Information of Drug (ID: DM349AM)

• Drug Name: HY-N0040
• Synonyms: Ginsenoside C; Ginsenoside Rb2; Ginsenoside-Rb2; (20S)-ginsenoside Rb2; 11021-13-9; 20-[(6-O-a-L-arabinopyranosyl-ss-D-glucopyranosyl)oxy]-12ss-hydroxydammar-24-en-3ss-yl 2-O-ss-D-glucopyranosyl-ss-D-glucopyranoside; CHEBI:77152; CHEMBL449303; EINECS 234-251-4; HY-N0040; N219O0L31C; NSC 308878; UNII-N219O0L31C; beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1079.3
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C53H90O22
  IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)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)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
  InChI: NODILNFGTFIURN-GZPRDHCNSA-N
  InChIKey: 1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
• Cross-matching ID:
  PubChem CID: 6917976
  ChEBI ID: CHEBI:77152
  CAS Number: 11021-13-9
  DrugBank ID: DB06748
  INTEDE ID: DR2140

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-glucosidase (bglA)	DEUQTKA	A0A249DCH3_LACRH	Substrate	[1]
Beta-glucosidase (bglA)	DEUO7V8	A0A509DD13_9STRE	Substrate	[2]
Beta-glucosidase (bglA)	DE4LKZ9	A0A3D1ZWL4_9BIFI	Substrate	[2]
Beta-glucosidase (bglA)	DEM6GYO	A0A351PC96_9FIRM	Substrate	[2]
Beta-glucosidase (bglA)	DERPJZ6	A0A4Q4LS82_BIFAN	Substrate	[1]

References

• [1] Fermentation of protopanaxadiol type ginsenosides (PD) with probiotic Bifidobacterium lactis and Lactobacillus rhamnosus. Appl Microbiol Biotechnol. 2017 Jul;101(13):5427-5437.
• [2] Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.