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
CHEMBL371463
CAS Number
36455-71-7
VARIDT ID
DR01604
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.