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
CHEMBL86416
CAS Number
553-21-9
TTD ID
D07KNG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

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.