Isotelekin

Details

• Internal ID: e270012d-63f1-487b-b378-584b254cdfb0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC12CCC(C(=C)C1CC3C(C2)OC(=O)C3=C)O
• SMILES (Isomeric): C[C@]12CC[C@H](C(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O
• InChI: InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1
• InChI Key: XIUXHZFELXEHSK-WPLOAARJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90

Synonyms

• 17322-82-6
• (3aR,4aalpha,9aalpha)-Dodecahydro-6alpha-hydroxy-8abeta-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2-one
• (3aR,4aR,6R,8aR,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• CHEMBL2332641

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.82%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.58%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.13%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.03%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.03%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.72%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.68%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.61%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	82.99%	95.38%
CHEMBL299	P17252	Protein kinase C alpha	82.00%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.71%	97.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.53%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.33%	94.75%
CHEMBL1871	P10275	Androgen Receptor	81.01%	96.43%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.95%	91.24%

Plants that contains it

• Ambrosia artemisioides
• Ambrosia confertiflora
• Artemisia gmelinii
• Hymenoxys integrifolia
• Inula racemosa
• Telekia speciosa

Cross-Links

• PubChem: 12304585
• LOTUS: LTS0071635
• wikiData: Q105328757