7-Chloro-8-hydroxy-6-methoxy-3-methylisocoumarin

Details

• Internal ID: c10a8adb-5e44-4358-b313-228ac2e00c08
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 7-chloro-8-hydroxy-6-methoxy-3-methylisochromen-1-one
• InChI: InChI=1S/C11H9ClO4/c1-5-3-6-4-7(15-2)9(12)10(13)8(6)11(14)16-5/h3-4,13H,1-2H3
• InChI Key: UZRGHYXMRXHKKS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉ClO₄
• Molecular Weight: 240.64 g/mol
• Exact Mass: 240.0189365 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5186	51.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7560	75.60%
P-glycoprotein inhibitior	-	0.8885	88.85%
P-glycoprotein substrate	-	0.9263	92.63%
CYP3A4 substrate	+	0.5356	53.56%
CYP2C9 substrate	-	0.5505	55.05%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.6716	67.16%
CYP2C9 inhibition	+	0.5947	59.47%
CYP2C19 inhibition	-	0.6813	68.13%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	+	0.7202	72.02%
CYP2C8 inhibition	-	0.6409	64.09%
CYP inhibitory promiscuity	-	0.5186	51.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8293	82.93%
Carcinogenicity (trinary)	Danger	0.4999	49.99%
Eye corrosion	-	0.9628	96.28%
Eye irritation	+	0.8097	80.97%
Skin irritation	-	0.6280	62.80%
Skin corrosion	-	0.9664	96.64%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6921	69.21%
Micronuclear	+	0.7707	77.07%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9167	91.67%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6196	61.96%
Acute Oral Toxicity (c)	II	0.4301	43.01%
Estrogen receptor binding	+	0.7198	71.98%
Androgen receptor binding	+	0.6811	68.11%
Thyroid receptor binding	+	0.6011	60.11%
Glucocorticoid receptor binding	+	0.5939	59.39%
Aromatase binding	+	0.7265	72.65%
PPAR gamma	+	0.8313	83.13%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9797	97.97%

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	97.31%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.34%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.06%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.78%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.66%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.57%	89.34%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%

Plants that contains it

• Swartzia laevicarpa

Cross-Links

• PubChem: 91664839
• LOTUS: LTS0046656
• wikiData: Q104199126