Aqxtxypajzsniz-uhfffaoysa-

Details

• Internal ID: 9aeb2ded-23e4-4855-8466-3bcbdc84948b
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 8,9-dihydroxy-3-methylpyrano[4,3-c]isochromene-1,6-dione
• SMILES (Canonical): CC1=CC2=C(C3=CC(=C(C=C3C(=O)O2)O)O)C(=O)O1
• SMILES (Isomeric): CC1=CC2=C(C3=CC(=C(C=C3C(=O)O2)O)O)C(=O)O1
• InChI: InChI=1S/C13H8O6/c1-5-2-10-11(13(17)18-5)6-3-8(14)9(15)4-7(6)12(16)19-10/h2-4,14-15H,1H3
• InChI Key: AQXTXYPAJZSNIZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₆
• Molecular Weight: 260.20 g/mol
• Exact Mass: 260.03208797 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL446850
• AQXTXYPAJZSNIZ-UHFFFAOYSA-
• InChI=1/C13H8O6/c1-5-2-10-11(13(17)18-5)6-3-8(14)9(15)4-7(6)12(16)19-10/h2-4,14-15H,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8424	84.24%
Caco-2	+	0.5348	53.48%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7761	77.61%
OATP2B1 inhibitior	-	0.7061	70.61%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9867	98.67%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9544	95.44%
P-glycoprotein inhibitior	-	0.9331	93.31%
P-glycoprotein substrate	-	0.9235	92.35%
CYP3A4 substrate	-	0.5589	55.89%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	-	0.7472	74.72%
CYP2C19 inhibition	-	0.8936	89.36%
CYP2D6 inhibition	-	0.9700	97.00%
CYP1A2 inhibition	-	0.5162	51.62%
CYP2C8 inhibition	-	0.9590	95.90%
CYP inhibitory promiscuity	-	0.9465	94.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.8299	82.99%
Skin irritation	-	0.5150	51.50%
Skin corrosion	-	0.9050	90.50%
Ames mutagenesis	-	0.5718	57.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.7398	73.98%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8666	86.66%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7469	74.69%
Acute Oral Toxicity (c)	III	0.4641	46.41%
Estrogen receptor binding	+	0.6502	65.02%
Androgen receptor binding	+	0.7572	75.72%
Thyroid receptor binding	-	0.6959	69.59%
Glucocorticoid receptor binding	+	0.8829	88.29%
Aromatase binding	+	0.6724	67.24%
PPAR gamma	-	0.5196	51.96%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9550	95.50%

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	97.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.35%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.04%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.95%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.64%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.36%	93.65%
CHEMBL2581	P07339	Cathepsin D	89.31%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.80%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.18%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44559563
• LOTUS: LTS0181331
• wikiData: Q104917152