Details of the Drug

General Information of Drug (ID: DMKWIYP)

Drug Name

(-)-thujaplicatintrimethyl ether

Synonyms

Thujaplicatin methyl ether; (-)-thujaplicatintrimethyl ether; UNII-2VJD5SJF7V; 2VJD5SJF7V; CHEMBL469917; 6512-67-0; 2(3H)-Furanone, dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S-trans)-; 3-O-Methylthujaplicatin; AC1Q6MJF; AC1L4V25; CTK2F4686; DTXSID40215434; BDBM50259876; 2(3h)-furanone, dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-,(3s-trans)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

388.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H24O7
IUPAC Name: (3S,4S)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Canonical SMILES: COC1=CC(=CC(=C1O)OC)C[C@H]2[C@@H](COC2=O)CC3=CC(=C(C=C3)O)OC
InChI: InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)6-14-11-28-21(24)15(14)7-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m1/s1
InChIKey: XMLWGUKRPGLJGA-CABCVRRESA-N