Peniisocoumarin F

Details

• Internal ID: 4c470533-61bf-417d-8e71-78104cf0beaf
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-[(2R)-2-chloro-3-hydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one
• InChI: InChI=1S/C13H13ClO6/c1-19-10-4-9(16)11-8(12(10)17)3-7(20-13(11)18)2-6(14)5-15/h3-4,6,15-17H,2,5H2,1H3/t6-/m1/s1
• InChI Key: YQDKBMBOGVESDO-ZCFIWIBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃ClO₆
• Molecular Weight: 300.69 g/mol
• Exact Mass: 300.0400658 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL4167460

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	-	0.6160	61.60%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6273	62.73%
OATP2B1 inhibitior	-	0.7156	71.56%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.8771	87.71%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6999	69.99%
P-glycoprotein inhibitior	-	0.8024	80.24%
P-glycoprotein substrate	-	0.6706	67.06%
CYP3A4 substrate	+	0.5176	51.76%
CYP2C9 substrate	+	0.6371	63.71%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.6678	66.78%
CYP2C19 inhibition	-	0.5354	53.54%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	-	0.6680	66.80%
CYP2C8 inhibition	-	0.6041	60.41%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8467	84.67%
Carcinogenicity (trinary)	Non-required	0.6332	63.32%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.6269	62.69%
Skin irritation	-	0.7785	77.85%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	+	0.5536	55.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7849	78.49%
Micronuclear	+	0.6640	66.40%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.8759	87.59%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8389	83.89%
Acute Oral Toxicity (c)	III	0.6839	68.39%
Estrogen receptor binding	+	0.8270	82.70%
Androgen receptor binding	+	0.6184	61.84%
Thyroid receptor binding	+	0.5374	53.74%
Glucocorticoid receptor binding	+	0.8029	80.29%
Aromatase binding	+	0.7500	75.00%
PPAR gamma	+	0.8588	85.88%
Honey bee toxicity	-	0.8076	80.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6649	66.49%
Fish aquatic toxicity	+	0.8333	83.33%

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	99.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.32%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.42%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.89%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.62%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.88%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.29%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.81%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.74%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.40%	86.92%
CHEMBL2535	P11166	Glucose transporter	80.86%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.06%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590016
• LOTUS: LTS0137592
• wikiData: Q105352156