(S)-Edulinine

Details

• Internal ID: af14db13-d4f0-4e6c-a115-2b4f0ae7fab7
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2-one
• SMILES (Canonical): CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
• SMILES (Isomeric): CC(C)(C(CC1=C(C2=CC=CC=C2N(C1=O)C)OC)O)O
• InChI: InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3
• InChI Key: NHNXJYYEQLVCAZ-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₄
• Molecular Weight: 291.34 g/mol
• Exact Mass: 291.14705815 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.80

Synonyms

• (+)-Edulinine
• 13849-56-4
• (+)-(R)-Edulinine
• (R)-(+)-Edulinine
• 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methylquinolin-2-one
• SCHEMBL3192693
• DTXSID60326718
• CHEBI:174088
• NSC611120
• 2(1H)-Quinolinone, 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-
• NSC-611120
• 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.73%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.93%	93.99%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.95%	80.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.98%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.46%	94.23%
CHEMBL255	P29275	Adenosine A2b receptor	84.43%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.73%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%

Plants that contains it

• Amyris diatrypa
• Boronia pancheri
• Haplophyllum griffithianum
• Haplophyllum patavinum
• Melicope barbigera
• Melicope semecarpifolia
• Ruta graveolens
• Vepris nobilis
• Zanthoxylum mayu
• Zanthoxylum nitidum
• Zanthoxylum usambarense

Cross-Links

• PubChem: 356087
• LOTUS: LTS0159914
• wikiData: Q82087887