Details of the Drug

General Information of Drug (ID: DMXZ8RJ)

Drug Name
3,9-dihydroxy-2,10-diprenylpterocap-6a-ene
Synonyms Erycristagallin; CHEMBL462699; 3,9-Dihydroxy-2,10-diprenylpterocarpene; Erycrystagallin; 3,9-dihydroxy-2,10-diprenylpterocap-6a-ene; SCHEMBL571693; BDBM50292388; LMPK12070146
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 390.5
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H26O4
IUPAC Name
2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Canonical SMILES
CC(=CCC1=CC2=C(C=C1O)OCC3=C2OC4=C3C=CC(=C4CC=C(C)C)O)C
InChI
InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3
InChIKey
VNTSSLCFFUCTNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10362969
CAS Number
92533-56-7
TTD ID
D0H1JX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phospholipase A2 (PLA2G1B) TT9V5JH PA21B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phospholipase A2 (PLA2G1B) DTT PLA2G1B 2.65E-01 -0.08 -0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Phospholipase A2 Inhibitors from an Erythrina Species from Samoa J. Nat. Prod. 60(6):537-539 (1997).