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

General Information of Drug (ID: DR2686)
Drug Name
Kalopanaxsaponin J
Synonyms Kalopanaxsaponin J; Kalopanaxsaponin J [INN]; Kalopanaxsaponin J [USAN]; Kalopanaxsaponin J [BUN]; Kalopanaxsaponin J [JAN]; CHEMBL502517
Indication Discovery agent Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1029.2 Topological Polar Surface Area 313
Heavy Atom Count 72 Rotatable Bond Count 10
Hydrogen Bond Donor Count 11 Hydrogen Bond Acceptor Count 20
Cross-matching ID
PubChem CID
21577273
Formula
C52H84O20
Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI
1S/C52H84O20/c1-23-32(55)40(71-42-37(60)35(58)28(22-66-42)69-43-38(61)36(59)34(57)27(20-53)68-43)39(62)44(67-23)72-41-33(56)26(54)21-65-45(41)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52-/m0/s1
InChIKey
SQMQSLVVHZAFKJ-RQZRKUQTSA-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
Kalopanaxsaponin I DM004941
475709
Unclear 1 [1]
Kalopanaxsaponin A DM004942
73296
Unclear 2 [1]
Hederagenin 3-O-alpha-L-arabinopyranoside DM004943
441928
Unclear 3 [1]
Hederagenin DM004944
73299
Unclear 4 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005350 Kalopanaxsaponin J Kalopanaxsaponin I Unclear Unclear [1]
MR005351 Kalopanaxsaponin I Kalopanaxsaponin A Unclear Unclear [1]
MR005352 Kalopanaxsaponin A Hederagenin 3-O-alpha-L-arabinopyranoside Unclear Unclear [1]
MR005353 Hederagenin 3-O-alpha-L-arabinopyranoside Hederagenin Unclear Unclear [1]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1278 Lactobacillus acetotolerans Not Available Not Available [1]
Unclear metabolic mechanism (DME-unclear) DME1738 Streptococcus danieliae Not Available Not Available [1]
References
1 Metabolism of kalopanaxsaponin K by human intestinal bacteria and antirheumatoid arthritis activity of their metabolites. Biol Pharm Bull. 2002 Jan;25(1):68-71.

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