Details of the Drug

General Information of Drug (ID: DMDP7Y5)

Drug Name

SIDEROXYLONAL B

Synonyms

sideroxylonal B; CHEMBL509880

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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,3S,4S)-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+/m0/s1
InChIKey: PHQDMQGEKNBIPF-GKZOTJLQSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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.