Details of the Drug

General Information of Drug (ID: DMZL7R6)

Drug Name

DIHYDROCUBEBIN

Synonyms

Dihydrocubebin; (-)-Dihydrocubebin; 24563-03-9; (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol; CHEMBL486597; CHEBI:543841; 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R-(R*,R*))-; 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, [R-(R*,R*)]-; Cubebin, dihydro-; AC1Q6ZWV; AC1L4VHK; SCHEMBL15775181; CTK4F3896; DTXSID00179301; JKCVMTYNARDGET-HOTGVXAUSA-N; ZINC899938; BDBM50241937; 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R*,R*)-(-)-; 1,4-Butanediol, 2,3-dipiperonyl-, (-)-; C10558

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)

358.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H22O6
IUPAC Name: (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C[C@@H](CO)[C@@H](CC3=CC4=C(C=C3)OCO4)CO
InChI: InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1
InChIKey: JKCVMTYNARDGET-HOTGVXAUSA-N

Cross-matching ID

PubChem CID: 193042
ChEBI ID: CHEBI:543841
CAS Number: 24563-03-9
TTD ID: D00TOF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Albendazole monooxygenase (CYP3A4)	DTT	CYP3A4	1.02E-14	-3.12	-2.25

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Potent CYP3A4 inhibitory constituents of Piper cubeba. J Nat Prod. 2005 Jan;68(1):64-8.