Details of the Drug

General Information of Drug (ID: DMJAEMT)

Drug Name

JASPAQUINOL

Synonyms

jaspaquinol; Jasplaquinol; CHEMBL425166; SCHEMBL6833479; BDBM50240936

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)

382.6

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C26H38O2
IUPAC Name: 2-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]benzene-1,4-diol
Canonical SMILES: CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CC2=C(C=CC(=C2)O)O)/C)/C
InChI: InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+
InChIKey: KUTRNQZRJBENDY-ZQYJZOSASA-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	Using enzyme assays to evaluate the structure and bioactivity of sponge-derived meroterpenes. J Nat Prod. 2009 Oct;72(10):1857-63.