15-Isobutyrylmiguanin

Details

• Internal ID: 5f9389f1-9b56-43d6-9033-d4149153faf1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,6E,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC1=CC2C(CC(=O)C(=CCC1)CO)C(=C)C(=O)O2
• SMILES (Isomeric): CC(C)C(=O)OC/C/1=C\[C@@H]2[C@@H](CC(=O)/C(=C/CC1)/CO)C(=C)C(=O)O2
• InChI: InChI=1S/C19H24O6/c1-11(2)18(22)24-10-13-5-4-6-14(9-20)16(21)8-15-12(3)19(23)25-17(15)7-13/h6-7,11,15,17,20H,3-5,8-10H2,1-2H3/b13-7-,14-6+/t15-,17+/m0/s1
• InChI Key: TXZUNEFLWSLHBF-UZBZFLIQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.80

Synonyms

• CHEMBL382404
• PD179338
• PD179339

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.74%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.54%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.95%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.59%	90.71%

Plants that contains it

• Mikania guaco

Cross-Links

• PubChem: 12039267
• LOTUS: LTS0224310
• wikiData: Q105267191