Details of the Drug

General Information of Drug (ID: DMQMAWK)

Drug Name
Alpha-Zearalenol
Synonyms
alpha-Zearalenol; trans-Zearalenol; cis-Zearalenol; alpha zearalenol; UNII-59D4EVJ5KC; Zearalenol; 59D4EVJ5KC; CHEMBL371463; CHEBI:35065; A-ZEARALENOL; (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one; .alpha.-Zearalenol; (-)-; A-Zearalenol; (2E,7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one; 36J; AC1NR4TQ; SCHEMBL343610; SCHEMBL109175; BIDD:ER0100; SGCUT00105; DTXSID8022402; FPQFYIAXQDXNOR-QDKLYSGJSA-N
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 320.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 0
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C18H24O5
IUPAC Name
(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
Canonical SMILES
CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
InChIKey
FPQFYIAXQDXNOR-QDKLYSGJSA-N
Cross-matching ID
PubChem CID
5284645
ChEBI ID
CHEBI:35065
CAS Number
36455-71-7
VARIDT ID
DR01604

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ABCC1, ABCC2 and ABCC3 are implicated in the transepithelial transport of the myco-estrogen zearalenone and its major metabolites. Toxicol Lett. 2009 Oct 28;190(2):215-23.