Alatolide

Details

• Internal ID: 06f013df-19eb-4196-a72a-a688c2c2a52d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)CO)CO
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO
• InChI: InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1
• InChI Key: IAKJNLGPQQXWAV-YINPGZOOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.00

Synonyms

• 41929-10-6
• (1E,4Z)-14,15-dihydroxy-8alpha-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6alpha-lactone
• Trihydroxygermaeranolide isobutyrate
• CHEBI:2542
• DTXSID501100620
• LMPR0103090013
• [(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
• C09290
• Q27105715
• Propanoic acid, 2-methyl-, (3aR,4S,6Z,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-6,10-bis(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester

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	97.10%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.42%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.85%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.55%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.47%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.31%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.31%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	81.80%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.04%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.43%	99.17%

Plants that contains it

• Jurinea eriobasis

Cross-Links

• PubChem: 5281421
• LOTUS: LTS0084950
• wikiData: Q27105715