Details of the Drug

General Information of Drug (ID: DMNUWVB)

Drug Name

(+)-3,3'-bisdemethyltanegool

Synonyms

CHEMBL436990; (+)-3,3'-bisdemethyltanegool; (+)-3,3''-bisdemethyltanegool

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)

348.3

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H20O7
IUPAC Name: 4-[(2S,3S,4R)-4-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
Canonical SMILES: C1[C@@H]([C@H]([C@H](O1)C2=CC(=C(C=C2)O)O)CO)[C@@H](C3=CC(=C(C=C3)O)O)O
InChI: InChI=1S/C18H20O7/c19-7-11-12(17(24)9-1-3-13(20)15(22)5-9)8-25-18(11)10-2-4-14(21)16(23)6-10/h1-6,11-12,17-24H,7-8H2/t11-,12+,17-,18-/m1/s1
InChIKey: XRDXBFUYROIFCX-FVEFGIFQSA-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.