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

General Information of Drug (ID: DR2631)
Drug Name
Stigmasterol
Synonyms
STIGMASTEROL; Stigmasta-5,22-dien-3-beta-ol; Stigmasta-5,22-dien-3beta-ol; Stigmasta-5,22E-dien-3beta-ol; Stigmasterin; beta-Stigmasterol; (24S)-5,22-Stigmastadien-3beta-ol; (3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; (3beta,22E)-Stigmasta-5,22-dien-3-ol; 83-48-7; 99WUK5D0Y8; CHEBI:28824; NSC 8095; Stigmasta-5,22-dien-3-ol, (3b,22E)-; Stigmasta-5,22-dien-3-ol, (3beta,22E)-; UNII-99WUK5D0Y8
Indication Allergy [ICD11: 4A80] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 412.7 Topological Polar Surface Area 20.2
Heavy Atom Count 30 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
5280794
ChEBI ID
CHEBI:28824
CAS Number
83-48-7
Formula
C29H48O
Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChI
1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
HCXVJBMSMIARIN-PHZDYDNGSA-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
CO2 DM000908
280
Unclear 1 [2]
H2O DM000368
962
Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005892 Stigmasterol Carbon dioxide Unclear DME-unclear [2]
MR005893 Stigmasterol Water Unclear DME-unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1758 Paenibacillus aestuarii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DMEN305 . Not Available Not Available [2]
References
1 Stigmasterol alleviates cutaneous allergic responses in rodents. Biomed Res Int. 2018 Jul 24;2018:3984068.
2 Degradation of phytosterols in tobacco waste extract by a novel Paenibacillus sp. Biotechnol Appl Biochem. 2017 Nov;64(6):843-850.

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