2beta-(Isobutyryloxy)florilenalin

Details

• Internal ID: f74af38e-f41e-46fe-9efc-5279c3f4bdd3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(3aR,5aS,6S,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1CC(C2C1C(=C)CC3C(C2)C(=C)C(=O)O3)(C)O
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C)C[C@@H]3[C@H](C2)C(=C)C(=O)O3)(C)O
• InChI: InChI=1S/C19H26O5/c1-9(2)17(20)24-15-8-19(5,22)13-7-12-11(4)18(21)23-14(12)6-10(3)16(13)15/h9,12-16,22H,3-4,6-8H2,1-2,5H3/t12-,13-,14-,15+,16-,19-/m1/s1
• InChI Key: RPFZMZXPFLBITO-UGRJFSIRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50

Synonyms

• AKOS040734042
• 94898-78-9

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.87%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.39%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.24%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.34%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.83%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	88.36%	98.03%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.76%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.99%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.08%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.95%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.44%	92.62%
CHEMBL259	P32245	Melanocortin receptor 4	80.32%	95.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.04%	91.07%

Plants that contains it

• Centipeda minima

Cross-Links

• PubChem: 57404511
• LOTUS: LTS0111654
• wikiData: Q105242658