Details of the Drug

General Information of Drug (ID: DMDHGIR)

Drug Name

(-)-yatein

Synonyms

Yatein; (-)-yatein; Dihydroanhydropodorhizol; 40456-50-6; (-)-deoxypodorhizone; Deoxypodorhizone; AC1L9DHE; CHEBI:4553; CHEMBL471067; C22H24O7; (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one; (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one; 2(3H)-Furanone, 4-(1,3-benzodioxol-5-ylmethyl)dihydro-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-; Deoxypodorhizon; SCHEMBL1037807; DTXSID50193471; MolPort-035-706-087; GMLDZDDTZKXJLU-JKSUJKDBSA-N

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)

400.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H24O7
IUPAC Name: (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKey: GMLDZDDTZKXJLU-JKSUJKDBSA-N