6,8-Dihydroxy-9-oxoxanthen-4-olate

Details

• Internal ID: e9e685e3-3e6a-4d8c-9cb8-2a13ce704169
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 6,8-dihydroxy-9-oxoxanthen-4-olate
• InChI: InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H/p-1
• InChI Key: XESIWQIMUSNPRO-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₇O₅-
• Molecular Weight: 243.19 g/mol
• Exact Mass: 243.02934832 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8080	80.80%
Caco-2	-	0.7388	73.88%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4421	44.21%
OATP2B1 inhibitior	-	0.6598	65.98%
OATP1B1 inhibitior	+	0.8677	86.77%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7747	77.47%
P-glycoprotein inhibitior	-	0.8702	87.02%
P-glycoprotein substrate	-	0.8448	84.48%
CYP3A4 substrate	+	0.5260	52.60%
CYP2C9 substrate	-	0.6103	61.03%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	+	0.8168	81.68%
CYP2C9 inhibition	-	0.6330	63.30%
CYP2C19 inhibition	-	0.7015	70.15%
CYP2D6 inhibition	-	0.8550	85.50%
CYP1A2 inhibition	+	0.9078	90.78%
CYP2C8 inhibition	+	0.5540	55.40%
CYP inhibitory promiscuity	-	0.5600	56.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6016	60.16%
Eye corrosion	-	0.9780	97.80%
Eye irritation	+	0.9864	98.64%
Skin irritation	+	0.5620	56.20%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8872	88.72%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7979	79.79%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6946	69.46%
Acute Oral Toxicity (c)	III	0.6542	65.42%
Estrogen receptor binding	+	0.8448	84.48%
Androgen receptor binding	+	0.7988	79.88%
Thyroid receptor binding	+	0.6718	67.18%
Glucocorticoid receptor binding	+	0.9369	93.69%
Aromatase binding	+	0.8495	84.95%
PPAR gamma	+	0.8975	89.75%
Honey bee toxicity	-	0.9122	91.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7296	72.96%

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	97.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.76%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.87%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	92.66%	96.12%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.67%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.93%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	88.86%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL3194	P02766	Transthyretin	86.59%	90.71%
CHEMBL2535	P11166	Glucose transporter	85.21%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.77%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.43%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.10%	93.65%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.21%	88.00%

Plants that contains it

• Scutellaria baicalensis

Cross-Links

• PubChem: 25200626
• NPASS: NPC272718