Details of the Drug

General Information of Drug (ID: DMMKH72)

Drug Name

Mulberrofuran D

Synonyms

Mulberrofuran D; NSC649227; CHEMBL517247; AC1Q7B8J; AC1NV3E8; SCHEMBL13233447; 5-[7-(3,7-dimethylocta-2,6-dien-1-yl)-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol; BDBM50303006; NSC-649227; 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol; 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol

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): 1

Molecular Weight (mw)

446.6

Logarithm of the Partition Coefficient (xlogp)

8.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C29H34O4
IUPAC Name: 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
Canonical SMILES: CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)/C)C
InChI: InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+
InChIKey: WCJPAQJEARHLGS-KEBDBYFISA-N