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

General Information of Drug (ID: DR1904)
Drug Name
PG-490
Synonyms
PG 490; PG-490; Triptolid; Triptolide (PG490); Triptolide(PG490)/; Triptolide, 1; triptolide; (-)-Triptolide; 19ALD1S53J; 38748-32-2; AC1Q6AXN; BSPBio_001595; C20H24O6; CHEBI:9747; CHEMBL463763; CPD000466307; KBioGR_000315; KBioSS_000315; MFCD00210565; NSC 163062; NSC163062; PG490; SMR000466307; Triptolide, Tripterygium wilfordii; Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-; UNII-19ALD1S53J
Indication Diabetes mellitus [ICD11: 5A10] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 360.4 Topological Polar Surface Area 84.1
Heavy Atom Count 26 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
107985
PubChem SID
11395 ; 438041 ; 10234537 ; 11121660 ; 11122140 ; 11362729 ; 11365291 ; 11367853 ; 11370729 ; 11370730 ; 11373454 ; 11376015 ; 11405618 ; 12013260 ; 14779021 ; 14828264 ; 26719814 ; 26756783 ; 26756784 ; 26759658 ; 44436900 ; 46386571 ; 47365335 ; 47736626 ; 49681800 ; 50058638 ; 50111424 ; 50148737 ; 53789857 ; 56313788 ; 57338365 ; 85788263 ; 92308503 ; 92310011 ; 99300923 ; 99302443 ; 103068676 ; 103080993 ; 103485733 ; 103911627 ; 104098578 ; 104380207 ; 117586588 ; 119526503 ; 124658951 ; 126645420 ; 126662434 ; 131404642 ; 134954205 ; 135066429
ChEBI ID
CHEBI:9747
CAS Number
38748-32-2
TTD Drug ID
D0I6LH
Formula
C20H24O6
Canonical SMILES
CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
InChI
1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
InChIKey
DFBIRQPKNDILPW-CIVMWXNOSA-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
Dehydrotriptolide DM005947 N. A. Oxidation - Hydrolyzationn 1 [2]
Dihydroxytriptolide DM005944 N. A. Oxidation - Hydrolyzationn 1 [2]
Hydrolyzed hydroxytriptolide DM005949 N. A. Oxidation - Hydrolyzationn 1 [2]
Hydrolyzed triptolide DM005951 N. A. Oxidation - Hydrolyzationn 1 [2]
Hydroxytriptolide DM005939
10317383
Oxidation - Hydrolyzationn 1 [2]
Dehydrodihydroxytriptolide DM005946 N. A. Conjugation - Conjugation 2 [2]
Dehydrotriptolide sulfate DM005948 N. A. Conjugation - Conjugation 2 [2]
Dihydroxytriptolide sulfate DM005945 N. A. Conjugation - Conjugation 2 [2]
Hydrolyzed hydroxytriptolide N-acetylcycteine DM005950 N. A. Conjugation - Conjugation 2 [2]
Hydroxytriptolide glucuronoside DM005942 N. A. Conjugation - Conjugation 2 [2]
Hydroxytriptolide glutathione DM007037 N. A. Conjugation - Conjugation 2 [2]
Hydroxytriptolide sulfate DM005943 N. A. Conjugation - Conjugation 2 [2]
Trihydroxytriptolide DM005940
133562583
Unclear 2 [2]
Dehydrotrihydroxytriptolide DM005941 N. A. Unclear 3 [2]
⏷ Show the Full List of 14  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006395 PG-490 Hydroxytriptolide Oxidation - Hydrolyzationn CYP2C19 ... [2]
MR006401 PG-490 Dihydroxytriptolide Oxidation - Hydrolyzationn CYP2C19 ... [2]
MR006404 PG-490 Dehydrotriptolide Oxidation - Hydrolyzationn Unclear [2]
MR006406 PG-490 Hydrolyzed hydroxytriptolide Oxidation - Hydrolyzationn CYP2C19 ... [2]
MR006408 PG-490 Hydrolyzed triptolide Oxidation - Hydrolyzationn CYP2C19 ... [2]
MR006405 Dehydrotriptolide Dehydrotriptolide sulfate Conjugation - Conjugation SULT [2]
MR006402 Dihydroxytriptolide Dihydroxytriptolide sulfate Conjugation - Conjugation SULT [2]
MR006403 Dihydroxytriptolide Dehydrodihydroxytriptolide Conjugation - Conjugation SULT [2]
MR006407 Hydrolyzed hydroxytriptolide Hydrolyzed hydroxytriptolide N-acetylcycteine Conjugation - Conjugation NAT [2]
MR006409 Hydrolyzed triptolide Hydrolyzed hydroxytriptolide N-acetylcycteine Conjugation - Conjugation NAT [2]
MR006396 Hydroxytriptolide Trihydroxytriptolide Unclear CYP2C19 ... [2]
MR006398 Hydroxytriptolide Hydroxytriptolide glucuronoside Conjugation - Conjugation SLC35A2 [2]
MR006399 Hydroxytriptolide Hydroxytriptolide glutathione Conjugation - Conjugation GST [2]
MR006400 Hydroxytriptolide Hydroxytriptolide sulfate Conjugation - Conjugation SULT [2]
MR006397 Trihydroxytriptolide Dehydrotrihydroxytriptolide Unclear Unclear [2]
⏷ Show the Full List of 15 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Arylamine N-acetyltransferase (NAT) DME1099 Vibrio cholerae
A0A3P8LE58_TSUPA
2.3.1.5
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Glutathione S-transferase (GST) DMEN072 . Not Available Not Available [2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
UDP-galactose translocator (SLC35A2) DMEN301 Homo sapiens
S35A2_HUMAN
Not Available [2]
References
1 ClinicalTrials.gov (NCT02115659) Triptolide-Containing Formulation as Treatment for Autosomal Dominant Polycystic Kidney Disease (ADPKD).
2 Preclinical pharmacokinetics of triptolide: a potential antitumor drug. Curr Drug Metab. 2019;20(2):147-154.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.