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

General Information of Drug (ID: DR2701)
Drug Name
Kalopanaxsaponin K
Synonyms Kalopanaxsaponin K
Indication Rheumatoid arthritis [ICD11: FA20] Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1499.6 Topological Polar Surface Area 531
Heavy Atom Count 104 Rotatable Bond Count 18
Hydrogen Bond Donor Count 19 Hydrogen Bond Acceptor Count 34
Cross-matching ID
PubChem CID
102377999
Formula
C70H114O34
Canonical SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
InChI
1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(99-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(40(76)30(73)23-91-63)103-62-53(89)55(39(75)27(2)95-62)102-58-48(84)43(79)34(25-93-58)98-60-50(86)45(81)41(77)31(21-71)96-60/h10,26-27,29-63,71-89H,11-25H2,1-9H3/t26-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1
InChIKey
COIHWEMJSUDENE-XMFLCGCISA-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 H DM004945
475722
Unclear 1 [1]
Kalopanaxsaponin J DM004947
21577273
Unclear 1 [1]
Kalopanaxsaponin B DM004946
11491905
Unclear 2 [1]
Kalopanaxsaponin I DM004941
475709
Unclear 2 [1]
Kalopanaxsaponin A DM004942
73296
Unclear 3 [1]
Hederagenin 3-O-alpha-L-arabinopyranoside DM004943
441928
Unclear 4 [1]
Hederagenin DM004944
73299
Unclear 5 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005354 Kalopanaxsaponin K Kalopanaxsaponin H Unclear Unclear [1]
MR005361 Kalopanaxsaponin K Kalopanaxsaponin J Unclear Unclear [1]
MR005355 Kalopanaxsaponin H Kalopanaxsaponin I Unclear Unclear [1]
MR005359 Kalopanaxsaponin H Kalopanaxsaponin B Unclear Unclear [1]
MR005362 Kalopanaxsaponin J Kalopanaxsaponin I Unclear Unclear [1]
MR005360 Kalopanaxsaponin B Kalopanaxsaponin A Unclear Unclear [1]
MR005356 Kalopanaxsaponin I Kalopanaxsaponin A Unclear Unclear [1]
MR005357 Kalopanaxsaponin A Hederagenin 3-O-alpha-L-arabinopyranoside Unclear Unclear [1]
MR005358 Hederagenin 3-O-alpha-L-arabinopyranoside Hederagenin Unclear Unclear [1]
⏷ Show the Full List of 9 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1253 Bacteroides oleiciplenus Not Available Not Available [1]
Unclear metabolic mechanism (DME-unclear) DME1392 Bifidobacterium angulatum Not Available Not Available [1]
Unclear metabolic mechanism (DME-unclear) DME1737 Fusobacterium canifelinum 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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