Ngaione

Details

• Internal ID: ddda9068-e7f3-45aa-8b4d-47876541f92f
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 1-[(2R,5S)-5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one
• SMILES (Canonical): CC(C)CC(=O)CC1(CCC(O1)C2=COC=C2)C
• SMILES (Isomeric): CC(C)CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C
• InChI: InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m0/s1
• InChI Key: WOFDWNOSFDVCDF-LSDHHAIUSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.30

Synonyms

• 581-12-4
• Ngaione (-)
• 1-[(2R,5S)-5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one
• (2'S,5'R)-4-methyl-l-(5'-methyl-2',3',4',5'-tetrahydro[2' ',3' '-bifuran]-5'-yl)pentan-2-one
• 1-(5-(3-Furyl)tetrahydro-2-methyl-2-furyl)-4-methyl-2-pentanone, (2R,5S)-(-)
• 2-Pentanone, 1-(5-(3-furyl)-2-methyl-tetrahydro-2-furyl)-4-methyl-, (2R,5S)-(-)-
• CHEBI:137722
• LMPR0103020001
• 2-Pentanone, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl-(2,3'-bifuran)-5-yl)-, (2S-cis)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.77%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.11%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.00%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.16%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.02%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.19%	100.00%

Plants that contains it

• Eremophila deserti
• Myoporum laetum

Cross-Links

• PubChem: 120744
• LOTUS: LTS0092223
• wikiData: Q76010232