5-Chloro-7-hydroxy-2-(2-hydroxyethyl)-7-methyl-3-(3-methylpent-1-enyl)isoquinoline-6,8-dione

Details

• Internal ID: 9e269e70-4c46-4ec7-9516-940c8726488a
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 5-chloro-7-hydroxy-2-(2-hydroxyethyl)-7-methyl-3-(3-methylpent-1-enyl)isoquinoline-6,8-dione
• SMILES (Canonical): CCC(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)O)Cl
• SMILES (Isomeric): CCC(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)O)Cl
• InChI: InChI=1S/C18H22ClNO4/c1-4-11(2)5-6-12-9-13-14(10-20(12)7-8-21)16(22)18(3,24)17(23)15(13)19/h5-6,9-11,21,24H,4,7-8H2,1-3H3
• InChI Key: UBEZPANUWOHMOG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂ClNO₄
• Molecular Weight: 351.80 g/mol
• Exact Mass: 351.1237359 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.40

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.09%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.56%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.52%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.27%	86.92%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.94%	85.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.05%	96.61%
CHEMBL4208	P20618	Proteasome component C5	80.76%	90.00%

Plants that contains it

• Antonia ovata
• Arnica montana
• Aster indicus
• Aster koraiensis
• Baccharis dracunculifolia
• Baccharis gaudichaudiana
• Baccharis salicifolia subsp. salicifolia
• Bidens pilosa
• Bridelia ferruginea
• Centella asiatica
• Chaerophyllum hirsutum
• Chrysanthemum morifolium
• Coffea arabica
• Corchorus olitorius
• Crassocephalum crepidioides
• Cressa cretica
• Eupatorium perfoliatum
• Gardenia jasminoides
• Glebionis coronaria
• Helichrysum stoechas
• Hieracium gymnocephalum
• Ilex taubertiana
• Ipomoea batatas
• Ipomoea cairica
• Ipomoea pes-caprae
• Lactuca indica
• Neurolaena lobata
• Ophryosporus heptanthus
• Ostericum grossiserratum
• Petasites japonicus
• Phagnalon rupestre
• Psydrax schimperianus
• Scorzonera latifolia
• Scorzonera pseudodivaricata
• Scorzoneroides atlantica
• Smallanthus sonchifolius
• Solidago canadensis
• Strychnos axillaris
• Werneria nubigena
• Xanthium strumarium
• Youngia japonica

Cross-Links

• PubChem: 78108622
• LOTUS: LTS0177751
• wikiData: Q27134233