Details of the Drug

General Information of Drug (ID: DMRP2IN)

• Drug Name: VS-12343
• Synonyms: Hesperetin 7-O-rutinoside; LMPK12140451; MCULE-6401179754; QUQPHWDTPGMPEX-SGHBVPQBSA-N; STK801624; Hesperetin-7-O-rutinoside; hesperidin; (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside; 520-26-3; AB0013409; AKOS004119862; AKOS016357494; Flavanone, 3',5,7-trihydroxy-4'-methoxy-, 7-(6-O-.alpha.-L-rhamnosyl-D-glucoside); H6243; H992; ALBB-028539; BBL033922; SCHEMBL13886768
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 610.6
  Logarithm of the Partition Coefficient (xlogp); -1.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C28H34O15
  IUPAC Name: (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
  Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
  InChI: QUQPHWDTPGMPEX-SGHBVPQBSA-N
  InChIKey: 1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1
• Cross-matching ID:
  PubChem CID: 16394497
  CAS Number: 520-26-3
  INTEDE ID: DR2741

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Alpha-L-rhamnosidase (lrA) Main DME	DE62N9Z	A0A179YH30_LACRH	Substrate	[1]

References

• [1] Catabolism of citrus flavanones by the probiotics Bifidobacterium longum and Lactobacillus rhamnosus. Eur J Nutr. 2018 Feb;57(1):231-242.