Details of the Drug

General Information of Drug (ID: DM69XT3)

Drug Name

ISONEORAUTENOL

Synonyms

Isoneorautenol; 6H,10H-Furo[3,2-c:4,5-g']bis[1]benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-; 98755-24-9; 3-Hydroxy-6'',6''-dimethylpyrano[2'',3'':9,8]pterocarpan; (-)-Isoneorautenol; 6H,10H-Furo(3,2-c:4,5-g')bis(1)benzopyran-3-ol, 6a,13a-dihydro-10,10-dimethyl-; AC1L2K8A; AC1Q70ZR; CTK5I0056

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): 0

Molecular Weight (mw)

322.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H18O4
IUPAC Name: 7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol
Canonical SMILES: CC1(C=CC2=CC3=C(C=C2O1)OC4C3COC5=C4C=CC(=C5)O)C
InChI: InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3
InChIKey: WTKJOOHYNMPGLE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 73649
CAS Number: 98755-24-9
TTD ID: D05GSS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Prenylated pterocarpans as bacterial neuraminidase inhibitors. Bioorg Med Chem. 2010 May 1;18(9):3335-44.