Napthofuranone

Details

• Internal ID: 9feea9f0-c017-46cd-8afa-b1cabff7a393
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3aS,4aR,5S,9aS)-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC1CCC=C2C1(CC3C(C2)OC(=O)C3=C)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(C[C@@H]3[C@H](C2)OC(=O)C3=C)C
• InChI: InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12-,13-,15+/m0/s1
• InChI Key: JCQHNWRLZMISTB-SUDQYYNISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40

Synonyms

• NAPTHOFURANONE
• SCHEMBL29383396
• NSC-338284

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	93.93%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.88%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.63%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.15%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.90%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	83.37%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL2581	P07339	Cathepsin D	83.04%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	82.78%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.10%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.78%	93.40%
CHEMBL1871	P10275	Androgen Receptor	81.48%	96.43%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.38%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.12%	95.71%

Plants that contains it

• Dugesia mexicana

Cross-Links

• PubChem: 334048
• LOTUS: LTS0212225
• wikiData: Q105125026