2,3,4,10-Tetrahydro-3-hydroxy-2,2,10-trimethyl-5H-pyrano(2,3-b)quinolin-5-one

Details

• Internal ID: 666846d7-c663-4c5f-a629-2f2afda44af4
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
• IUPAC Name: 3-hydroxy-2,2,10-trimethyl-3,4-dihydropyrano[2,3-b]quinolin-5-one
• SMILES (Canonical): CC1(C(CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O)C
• SMILES (Isomeric): CC1(C(CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O)C
• InChI: InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(18)9-6-4-5-7-11(9)16(3)14(10)19-15/h4-7,12,17H,8H2,1-3H3
• InChI Key: HUPKGVIVTBASQC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₃
• Molecular Weight: 259.30 g/mol
• Exact Mass: 259.12084340 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.90

Synonyms

• (S)-Ribalinine
• (-)-Ribalinine
• 7688-58-6
• NSC611119
• 2,3,4,10-Tetrahydro-3-hydroxy-2,2,10-trimethyl-5H-pyrano(2,3-b)quinolin-5-one
• (3S)-2,3,4,10-Tetrahydro-3-hydroxy-2,2,10-trimethyl-5H-pyrano[2,3-b]quinolin-5-one
• 5H-Pyrano(2,3-b)quinolin-5-one, 2,3,4,10-tetrahydro-3-hydroxy-2,2,10-trimethyl-
• 3-hydroxy-2,2,10-trimethyl-3,4-dihydropyrano[2,3-b]quinolin-5-one
• CHEMBL279711
• NSC-611119
• 3-hydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano[2,3-b]quinolin-5-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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.28%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.91%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.17%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.14%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.54%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.22%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.78%	97.25%

Plants that contains it

• Zanthoxylum mayu

Cross-Links

• PubChem: 356086
• LOTUS: LTS0205165
• wikiData: Q82990692