2-Hydroxy-1,7-dimethoxyxanthone

Details

• Internal ID: a701f4bf-9e9a-4a9e-93d0-f3c27ee30f59
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2-hydroxy-1,7-dimethoxyxanthen-9-one
• InChI: InChI=1S/C15H12O5/c1-18-8-3-5-11-9(7-8)14(17)13-12(20-11)6-4-10(16)15(13)19-2/h3-7,16H,1-2H3
• InChI Key: PIGYJVNDGBCMES-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL4102665

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.7327	73.27%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7024	70.24%
OATP2B1 inhibitior	-	0.7303	73.03%
OATP1B1 inhibitior	+	0.9431	94.31%
OATP1B3 inhibitior	+	0.9932	99.32%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8138	81.38%
P-glycoprotein inhibitior	+	0.5784	57.84%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.5281	52.81%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	+	0.5215	52.15%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	+	0.6902	69.02%
CYP2D6 inhibition	-	0.7703	77.03%
CYP1A2 inhibition	+	0.9595	95.95%
CYP2C8 inhibition	-	0.7874	78.74%
CYP inhibitory promiscuity	+	0.5264	52.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9551	95.51%
Eye irritation	+	0.7243	72.43%
Skin irritation	-	0.5807	58.07%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	+	0.8236	82.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5892	58.92%
Micronuclear	+	0.8959	89.59%
Hepatotoxicity	+	0.6190	61.90%
skin sensitisation	-	0.9125	91.25%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8337	83.37%
Acute Oral Toxicity (c)	III	0.4994	49.94%
Estrogen receptor binding	+	0.8879	88.79%
Androgen receptor binding	+	0.8287	82.87%
Thyroid receptor binding	+	0.6479	64.79%
Glucocorticoid receptor binding	+	0.8487	84.87%
Aromatase binding	+	0.8263	82.63%
PPAR gamma	+	0.7481	74.81%
Honey bee toxicity	-	0.9046	90.46%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8492	84.92%

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	99.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.12%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.45%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.23%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.71%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.79%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL2535	P11166	Glucose transporter	87.43%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.10%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.46%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.39%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	82.06%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	81.40%	91.49%
CHEMBL4208	P20618	Proteasome component C5	81.16%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.78%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.71%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.16%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12133312
• LOTUS: LTS0008734
• wikiData: Q105209516