Details of the Drug

General Information of Drug (ID: DM2RN0S)

Drug Name

tagitinin A

Synonyms

tagitinin A; 59979-61-2; GTPL8701; CHEMBL518700; AC1L48P2; MEGxp0_000075; ACon0_000437; ACon1_000272; BDBM50394802; NCGC00180721-01

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

368.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H28O7
IUPAC Name: [(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-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([C@H](C[C@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
InChI: InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14-,15-,18+,19+/m0/s1
InChIKey: HREHFPZHVCNOMQ-XNNFIIJVSA-N

Cross-matching ID

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]

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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.