Details of the Drug

General Information of Drug (ID: DMGAKD8)

Drug Name
HIMBACINE
Synonyms
Himbacine; UNII-M17C7V122D; NSC 23969; HIMBAFCINE; CHEMBL277642; CHEBI:5720; (+)-himbacine; M17C7V122D; 6879-74-9; Naphtho(2,3-c)furan-1(3H)-one, decahydro-4-(2-(1,6-dimethyl-2-piperidinyl)ethenyl)-3-methyl-,(3S-(3-alpha,3a-alpha,4-beta(1E,2(2R*,6S*)),4a-beta,8a-alpha,9a-alpha))-; AC1O5LBZ; GTPL324; SCHEMBL194692; BDBM50076089; CCG-208219; NCGC00163249-01; LS-95329; SR-05000002338; SR-05000002338-2; 4-[2-(1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 345.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H35NO2
IUPAC Name
(3S,3aR,4R,4aS,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Canonical SMILES
C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C
InChI
InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1
InChIKey
FMPNFDSPHNUFOS-LPJDIUFZSA-N
Cross-matching ID
PubChem CID
6436265
ChEBI ID
CHEBI:5720
CAS Number
6879-74-9
TTD ID
D06ACX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Inhibitor [1]
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 8.42E-02 -0.38 -0.24
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 2.55E-01 0.14 0.37
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 8.42E-02 -0.38 -0.24
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 2.55E-01 0.14 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Himbacine analogs as muscarinic receptor antagonists--effects of tether and heterocyclic variations. Bioorg Med Chem Lett. 2004 Aug 2;14(15):3967-70.