Details of the Drug

General Information of Drug (ID: DML4IAX)

• Drug Name: HY-N2258
• Synonyms: Citrifolioside; Poncirin; Poncirin, analytical standard; SCHEMBL123069; SureCN123069; ZINC8234320; (2S)-poncirin; 14941-08-3; 8MUY4P95B4; AKOS037514792; CHEBI:66773; CHEMBL451050; CP0093; DTXSID00933642; EINECS 239-020-1; HY-N2258; Isosakuranetin 7-O-neohesperidoside; NLAWPKPYBMEWIR-SKYQDXIQSA-N; Isosakuranetin-7-O-beta-D-neohesperidoside; Isosakuranetin-7-O-neohesperidoside; NCGC00163611-01; UNII-8MUY4P95B4; s9165
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 594.6
  Logarithm of the Partition Coefficient (xlogp); -0.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C28H34O14
  IUPAC Name: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
  Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
  InChI: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
  InChIKey: NLAWPKPYBMEWIR-SKYQDXIQSA-N
• Cross-matching ID:
  PubChem CID: 442456
  ChEBI ID: CHEMBL66773
  CAS Number: 14941-08-3
  INTEDE ID: DR2498

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Alpha-L-rhamnosidase (lrA) Main DME	DEBI82Z	A0A1V8Q7P3_9BIF	Substrate	[1]

References

• [1] Metabolism of rutin and poncirin by human intestinal microbiota and cloning of their metabolizing alpha-L-rhamnosidase from Bifidobacterium dentium. J Microbiol Biotechnol. 2015 Jan;25(1):18-25.