Details of the Drug

General Information of Drug (ID: DM4INSG)

Drug Name

(-)-pinoresinol

Synonyms

Pinoresinol; NSC35444; NSC-35444; bmse010297; AC1Q70QC; (+/-)-PINORESINOL; SCHEMBL122106; AC1L5T18; CHEMBL2252392; CTK2H0032; 4,4'-[(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2-methoxyphenol); HMS3347E17; AKOS025404740; 4,4'-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol); phenol, 4,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2-methoxy-; Phenol,4'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis[2-methoxy-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-

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)

358.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H22O6
IUPAC Name: 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Canonical SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)O
InChI: InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1
InChIKey: HGXBRUKMWQGOIE-NSMLZSOPSA-N