Details of the Drug

General Information of Drug (ID: DMONMHK)

Drug Name
incensole acetate
Synonyms 34701-53-6; Incensol acetate; GTPL4220; 1,5,9-trimethyl-12-(propan-2-yl)-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl acetate
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) 348.5
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H36O3
IUPAC Name
[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
Canonical SMILES
C/C/1=C\\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C
InChI
InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1
InChIKey
HVBACKJYWZTKCA-XSLBTUIJSA-N
Cross-matching ID
PubChem CID
53386731
ChEBI ID
CHEMBL3979367
TTD ID
D0JW1C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transient receptor potential cation channel V3 (TRPV3) TT946IA TRPV3_HUMAN Activator [2]
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
Transient receptor potential cation channel V3 (TRPV3) DTT TRPV3 7.58E-01 5.28E-03 0.05
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4220).
2 Incensole acetate, an incense component, elicits psychoactivity by activating TRPV3 channels in the brain. FASEB J. 2008 Aug;22(8):3024-34.