Pyroangolensolide

Details

• Internal ID: 5db901c8-6783-4c69-a2ea-9fb648d19228
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,8aR)-1-(furan-3-yl)-5,8a-dimethyl-7,8-dihydro-1H-isochromen-3-one
• SMILES (Canonical): CC1=CCCC2(C1=CC(=O)OC2C3=COC=C3)C
• SMILES (Isomeric): CC1=CCC[C@@]2(C1=CC(=O)O[C@H]2C3=COC=C3)C
• InChI: InChI=1S/C15H16O3/c1-10-4-3-6-15(2)12(10)8-13(16)18-14(15)11-5-7-17-9-11/h4-5,7-9,14H,3,6H2,1-2H3/t14-,15+/m0/s1
• InChI Key: PFXGEOGHUCCQPU-LSDHHAIUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.30

Synonyms

• NSC703219
• CHEMBL2005594
• NSC-703219
• NCI60_036910

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	92.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.05%	94.45%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.57%	91.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.35%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.55%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.23%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.35%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.41%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.20%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.60%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.90%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.62%	97.25%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 396690
• LOTUS: LTS0238100
• wikiData: Q105208212