General Information of Drug (ID: DMQ4GBO)

Drug Name
tirotundin
Synonyms Tirotundin; 56377-67-4; MEGxp0_000078; GTPL8700; CHEMBL464453; MolPort-039-052-526; ZINC40393738; BDBM50394803; AKOS032948657
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H28O6
IUPAC Name
[(1R,2S,4R,8S,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
Canonical SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3(CC[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
InChI
InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1
InChIKey
VKWNXJLVNFOOOS-QNIDSSLUSA-N
Cross-matching ID
PubChem CID
9975297
TTD ID
D06OBX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PPAR-gamma messenger RNA (PPARG mRNA) TTT2SVW PPARG_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Sesquiterpene lactones from Tithonia diversifolia act as peroxisome proliferator-activated receptor agonists. Bioorg Med Chem Lett. 2012 Apr 15;22(8):2954-8.