3-(2-Chloro-3-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one

Details

• Internal ID: 7f8c5ddb-14f3-40d5-9482-1c9b91aec1e1
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-(2-chloro-3-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one
• InChI: InChI=1S/C13H13ClO5/c1-18-9-2-7-3-10(4-8(14)6-15)19-13(17)12(7)11(16)5-9/h2-3,5,8,15-16H,4,6H2,1H3
• InChI Key: COKWDGVEHMRWDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃ClO₅
• Molecular Weight: 284.69 g/mol
• Exact Mass: 284.0451512 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.6472	64.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6487	64.87%
P-glycoprotein inhibitior	-	0.8569	85.69%
P-glycoprotein substrate	-	0.8392	83.92%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6371	63.71%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.8370	83.70%
CYP2C9 inhibition	-	0.7397	73.97%
CYP2C19 inhibition	+	0.5093	50.93%
CYP2D6 inhibition	-	0.8752	87.52%
CYP1A2 inhibition	-	0.5409	54.09%
CYP2C8 inhibition	-	0.7199	71.99%
CYP inhibitory promiscuity	-	0.5474	54.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7892	78.92%
Carcinogenicity (trinary)	Non-required	0.5727	57.27%
Eye corrosion	-	0.9368	93.68%
Eye irritation	-	0.7301	73.01%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7521	75.21%
Micronuclear	+	0.6492	64.92%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.9072	90.72%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5602	56.02%
Acute Oral Toxicity (c)	III	0.7125	71.25%
Estrogen receptor binding	+	0.7407	74.07%
Androgen receptor binding	+	0.7380	73.80%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	+	0.7821	78.21%
PPAR gamma	+	0.9040	90.40%
Honey bee toxicity	-	0.8738	87.38%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7489	74.89%

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	98.36%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.05%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.46%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.37%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.31%	86.92%
CHEMBL2581	P07339	Cathepsin D	88.16%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.56%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.83%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.51%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.31%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162820086
• LOTUS: LTS0241393
• wikiData: Q104166288