3-(3,3-Dichloro-2-hydroxypropyl)-6,8-dihydroxyisochromen-1-one

Details

• Internal ID: 7e1de426-f33a-482a-9ab4-013e7f2438de
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-(3,3-dichloro-2-hydroxypropyl)-6,8-dihydroxyisochromen-1-one
• SMILES (Canonical): C1=C2C=C(OC(=O)C2=C(C=C1O)O)CC(C(Cl)Cl)O
• SMILES (Isomeric): C1=C2C=C(OC(=O)C2=C(C=C1O)O)CC(C(Cl)Cl)O
• InChI: InChI=1S/C12H10Cl2O5/c13-11(14)9(17)4-7-2-5-1-6(15)3-8(16)10(5)12(18)19-7/h1-3,9,11,15-17H,4H2
• InChI Key: OOPPUAGCTAYOTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀Cl₂O₅
• Molecular Weight: 305.11 g/mol
• Exact Mass: 303.9905288 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.67%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.43%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.35%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.37%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.79%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.42%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.12%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.04%	90.00%

Plants that contains it

• Urospermum picroides

Cross-Links

• PubChem: 74343898
• LOTUS: LTS0137073
• wikiData: Q104193567