Alectrol

Details

• Internal ID: af58ae3c-2e62-4858-a62e-36c9b6c5f68f
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3E,3aR,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
• SMILES (Canonical): CC1=CC(OC1=O)OC=C2C3C=C4CCCC(C4(C3OC2=O)O)(C)C
• SMILES (Isomeric): CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3C=C4CCCC(C4([C@H]3OC2=O)O)(C)C
• InChI: InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1
• InChI Key: FIKOOQXJBAJJSE-YTQTXRHFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.00

Synonyms

• CHEBI:2565
• SCHEMBL15726564
• (3E,3aR,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
• Q27105721

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.19%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.48%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	94.37%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.32%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.10%	89.63%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.40%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.22%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.17%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.66%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.11%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.36%	93.40%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.09%	95.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.60%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.79%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.65%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	80.24%	92.51%
CHEMBL5028	O14672	ADAM10	80.16%	97.50%

Plants that contains it

• Trifolium pratense

Cross-Links

• PubChem: 5281353
• LOTUS: LTS0213700
• wikiData: Q27105721