Details of the Drug

General Information of Drug (ID: DMV0PT8)

Drug Name

7-hydroxycostunolide

Synonyms

7-hydroxycostunolide; NSC711176; AC1NV7KU; CHEMBL206443; CHEMBL1976955; NSC-711176; Cyclodeca[b]furan-2(3H)-one,4,5,8,9,11a-hexahydro-3a-hydroxy- 6,10-dimethyl-3-methylene-, stereoisomer

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)

248.32

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H20O3
IUPAC Name: (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
Canonical SMILES: C/C/1=C\\CC/C(=C/[C@@H]2[C@@](CC1)(C(=C)C(=O)O2)O)/C
InChI: InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-13-15(17,8-7-10)12(3)14(16)18-13/h5,9,13,17H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,15-/m1/s1
InChIKey: AZKRCCHLNBJNOK-HZAIZTQPSA-N

Cross-matching ID

PubChem CID: 5471440
TTD ID: D0N2GO

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. J Med Chem. 2006 Apr 6;49(7):2241-52.