Details of the Drug

General Information of Drug (ID: DMGC7F5)

Drug Name

(-)-3,3'-bisdemethylpinoresinol

Synonyms

CHEMBL227187; BDBM50208822; J3.605.566I

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): 0

Molecular Weight (mw)

330.3

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H18O6
IUPAC Name: 4-[(3R,3aS,6R,6aS)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol
Canonical SMILES: C1[C@@H]2[C@@H](CO[C@H]2C3=CC(=C(C=C3)O)O)[C@@H](O1)C4=CC(=C(C=C4)O)O
InChI: InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m1/s1
InChIKey: OQSOTSIYXPYTRE-VVDPLQPHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]
LOX-5 messenger RNA (ALOX5 mRNA)	TTSJ6Q4	LOX5_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
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

Molecular Expression Atlas (MEA)

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References

1	Lipoxygenase inhibitory constituents of the fruits of noni (Morinda citrifolia) collected in Tahiti. J Nat Prod. 2007 May;70(5):859-62.