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
Structure
3D MOL 2D MOL
#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
NLAWPKPYBMEWIR-SKYQDXIQSA-N
InChIKey
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
Cross-matching ID
PubChem CID
442456
ChEBI ID
CHEBI:66773
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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Beta-secretase 1 (BACE1) OTCA7B6A BACE1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.
2 Flavanone glycosides inhibit -site amyloid precursor protein cleaving enzyme 1 and cholinesterase and reduce A aggregation in the amyloidogenic pathway. Chem Biol Interact. 2019 Aug 25;309:108707. doi: 10.1016/j.cbi.2019.06.020. Epub 2019 Jun 11.