Details of the Drug

General Information of Drug (ID: DMCF1ZD)

Drug Name

ISOGOIAZENSOLIDE

Synonyms

isogoiazensolide

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)

360.4

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H20O7
IUPAC Name: [(3R,4S,8R,9S,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
Canonical SMILES: CC(=C)C(=O)O[C@H]1C[C@@]2(C(=O)C=C(O2)C(=C)[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C
InChI: InChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3/t12-,14+,15+,16-,19+/m0/s1
InChIKey: QOLGSSCWXRXSJG-FTLZPGDLSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Quantitative structure-activity relationship of sesquiterpene lactones as inhibitors of the transcription factor NF-kappaB. J Med Chem. 2004 Nov 18;47(24):6042-54.