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

General Information of Drug (ID: DR2604)
Drug Name
Kalopanaxsaponin I
Synonyms
Kalopanaxsaponin I; (2S,5S,18S,1R,15R,19R)-18-{3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyperhydro-2H-pyran-2-yloxy)perhydro-2H-pyran-2-yloxy]-4,5-dihydroxyperhydro-2H-pyran-2-yloxy}-19-(hydroxymethyl)-1,2,8,8,15,19-hexamethylpentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-11-ene-5-carboxylic acid
Indication Prostate cancer [ICD11: 2C82] Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 883.1 Topological Polar Surface Area 255
Heavy Atom Count 62 Rotatable Bond Count 8
Hydrogen Bond Donor Count 9 Hydrogen Bond Acceptor Count 16
Cross-matching ID
PubChem CID
475709
Formula
C46H74O16
Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
InChI
1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22?,24?,25?,26?,27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,42-,43-,44+,45+,46-/m0/s1
InChIKey
IAGSHEHQJJTLLR-WBOUJWADSA-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
Hederagenin DM004944
73299
Unclear 1 [3]
Kalopanaxsaponin A DM004942
73296
Unclear 1 [3]
Hederagenin DM004944
73299
Unclear 2 [3]
Hederagenin 3-O-alpha-L-arabinopyranoside DM004943
441928
Unclear 2 [3]
Hederagenin DM004944
73299
Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005345 Kalopanaxsaponin I Kalopanaxsaponin A Unclear Unclear [3]
MR005349 Kalopanaxsaponin I Hederagenin Unclear Unclear [3]
MR005346 Kalopanaxsaponin A Hederagenin 3-O-alpha-L-arabinopyranoside Unclear Unclear [3]
MR005348 Kalopanaxsaponin A Hederagenin Unclear Unclear [3]
MR005347 Hederagenin 3-O-alpha-L-arabinopyranoside Hederagenin Unclear Unclear [3]
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 [2]
Unclear metabolic mechanism (DME-unclear) DME1278 Lactobacillus acetotolerans Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1392 Bifidobacterium angulatum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1737 Fusobacterium canifelinum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1738 Streptococcus danieliae Not Available Not Available [2]
References
1 African descents are more sensitive than European descents to the antitumor compounds alpha-hederin and kalopanaxsaponin I. Planta Med. 2010 Nov;76(16):1847-51.
2 Metabolism of kalopanaxsaponin K by human intestinal bacteria and antirheumatoid arthritis activity of their metabolites. Biol Pharm Bull. 2002 Jan;25(1):68-71.
3 Metabolism of kalopanaxsaponin B and H by human intestinal bacteria and antidiabetic activity of their metabolites. Biol Pharm Bull. 1998 Apr;21(4):360-5.

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