Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2498)
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
Indication Anaesthesia [ICD11: 8E22] Preclinical [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 594.6 Topological Polar Surface Area 214
Heavy Atom Count 42 Rotatable Bond Count 7
Hydrogen Bond Donor Count 7 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
442456
ChEBI ID
CHEBI:66773
CAS Number
14941-08-3
Formula
C28H34O14
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
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Ponciretin DM006491
25201019
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006982 HY-N2258 Ponciretin Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Alpha-L-rhamnosidase (lrA) DME1201 Bifidobacterium dentium
A0A1V8Q7P3_9BIF
3.2.1.40
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Alpha-L-rhamnosidase (lrA) DME1201 Km = 370 microM
A0A1V8Q7P3_9BIF
[2]
References
1 Anti-hyperalgesic properties of a flavanone derivative Poncirin in acute and chronic inflammatory pain models in mice. BMC Pharmacol Toxicol. 2019 Sep 11;20(1):57.
2 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.
3 Poncirin and its metabolite ponciretin attenuate colitis in mice by inhibiting LPS binding on TLR4 of macrophages and correcting Th17/Treg imbalance

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