Details of the Drug

General Information of Drug (ID: DMU6OB4)

Drug Name
Costunolide
Synonyms
Costunolide; Costunolid; Costus lactone; Costunlide; AC1NSPGS; HRYLQFBHBWLLLL-GYIATTAWSA-N; Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]-; BRD-A49888826-001-01-8; (6E,10E)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one; (E,E)-6-.alpha.-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid .gamma.-lactone; Germacra-1(10),4,11(13)-trien-12-oic acid, 6.alpha.-hydroxy-, .gamma.-lactone, (E,E)-
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) 232.32
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H20O2
IUPAC Name
(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Canonical SMILES
C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
InChI
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
InChIKey
HRYLQFBHBWLLLL-AHNJNIBGSA-N
Cross-matching ID
PubChem CID
5281437
ChEBI ID
CHEBI:3900
CAS Number
553-21-9
TTD ID
D07KNG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Microtubule-associated protein (MAP) TT1EDJZ MAP1A_HUMAN ; MAP1B_HUMAN Binder [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A sesquiterpene lactone, costunolide, interacts with microtubule protein and inhibits the growth of MCF-7 cells. Chem Biol Interact. 2004 Jan 15;147(1):79-86.