Details of the Drug

General Information of Drug (ID: DMOUSWN)

Drug Name
Cochliobolic acid
Synonyms
Cochliobolic acid; CHEMBL464721; 185846-15-5; AC1O516J; BDBM50292386; 2-Furancarboxylic acid, tetrahydro-3-hydroxy-5-(17-methyl-13,14-dioxo-1,3,5,7,9,11,15-nonadecaheptaenyl)-, (2alpha,3beta,5alpha(1E,3E,5E,7E,9E,11E,15E))-(partial)-; (2R,3R,5S)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid
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): 1 Molecular Weight (mw) 426.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H30O6
IUPAC Name
(2R,3R,5S)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid
Canonical SMILES
CCC(C)/C=C/C(=O)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]1C[C@H]([C@@H](O1)C(=O)O)O
InChI
InChI=1S/C25H30O6/c1-3-19(2)16-17-22(27)21(26)15-13-11-9-7-5-4-6-8-10-12-14-20-18-23(28)24(31-20)25(29)30/h4-17,19-20,23-24,28H,3,18H2,1-2H3,(H,29,30)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,17-16+/t19?,20-,23-,24-/m1/s1
InChIKey
UWFRQOWLUPERFN-WUSQRGMKSA-N
Cross-matching ID
PubChem CID
6450172
ChEBI ID
CHEMBL464721
CAS Number
185846-15-5
TTD ID
D0ZT9D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cochliobolic acid, a novel metabolite produced by Cochliobolus lunatus, inhibits binding of TGF-alpha to the EGF receptor in a SPA assay. J Nat Prod. 1997 Jan;60(1):6-8.