Details of the Drug

General Information of Drug (ID: DMSGNM1)

Drug Name
Sideroxylonal C
Synonyms sideroxylonal C; CHEMBL453538; BDBM50241601
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) 500.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C26H28O10
IUPAC Name
(2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde
Canonical SMILES
CC(C)C[C@@H]1[C@H]([C@@H](OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C
InChI
InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26-/m1/s1
InChIKey
PHQDMQGEKNBIPF-RAFFTOIBSA-N
Cross-matching ID
PubChem CID
10413640
TTD ID
D05VKW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelial plasminogen activator inhibitor (SERPINE1) TTTO43N PAI1_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
Endothelial plasminogen activator inhibitor (SERPINE1) DTT SERPINE1 1.56E-01 0.05 0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Sideroxylonal C, a new inhibitor of human plasminogen activator inhibitor type-1, from the flowers of Eucalyptus albens. J Nat Prod. 1999 Feb;62(2):324-6.