Details of the Drug

General Information of Drug (ID: DM5WNH8)

Drug Name

Mahureone D

Synonyms

Mahureone D

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): 3

Molecular Weight (mw)

528.7

Logarithm of the Partition Coefficient (xlogp)

8.1

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C32H48O6
IUPAC Name: 3-[4-hydroxy-7,7-dimethyl-3-(3-methylbutanoyl)-4a,6-bis(3-methylbut-2-enyl)-2-oxo-5,6-dihydrochromen-8-yl]hexanoic acid
Canonical SMILES: CCCC(CC(=O)O)C1=C2C(CC(C1(C)C)CC=C(C)C)(C(=C(C(=O)O2)C(=O)CC(C)C)O)CC=C(C)C
InChI: InChI=1S/C32H48O6/c1-10-11-22(17-25(34)35)27-29-32(15-14-20(4)5,18-23(31(27,8)9)13-12-19(2)3)28(36)26(30(37)38-29)24(33)16-21(6)7/h12,14,21-23,36H,10-11,13,15-18H2,1-9H3,(H,34,35)
InChIKey: MEQHOADCAUKYIE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Acylphloroglucinol derivatives from Mahurea palustris. J Nat Prod. 2005 Jul;68(7):979-84.