1,3,7,8-Tetrahydroxy-2-methoxyxanthen-9-one

Details

• Internal ID: 77397d80-dc0e-40ce-9112-0dd4116147d2
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,7,8-tetrahydroxy-2-methoxyxanthen-9-one
• InChI: InChI=1S/C14H10O7/c1-20-14-6(16)4-8-10(13(14)19)12(18)9-7(21-8)3-2-5(15)11(9)17/h2-4,15-17,19H,1H3
• InChI Key: DSPBCPXFQUGVQJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₇
• Molecular Weight: 290.22 g/mol
• Exact Mass: 290.04265265 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8830	88.30%
Caco-2	+	0.7066	70.66%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5329	53.29%
OATP2B1 inhibitior	-	0.6788	67.88%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9939	99.39%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9111	91.11%
P-glycoprotein inhibitior	-	0.7914	79.14%
P-glycoprotein substrate	-	0.9529	95.29%
CYP3A4 substrate	-	0.5735	57.35%
CYP2C9 substrate	-	0.6887	68.87%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	+	0.5370	53.70%
CYP2C9 inhibition	-	0.9516	95.16%
CYP2C19 inhibition	-	0.7992	79.92%
CYP2D6 inhibition	-	0.8274	82.74%
CYP1A2 inhibition	+	0.9658	96.58%
CYP2C8 inhibition	-	0.6647	66.47%
CYP inhibitory promiscuity	+	0.5777	57.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9690	96.90%
Eye irritation	+	0.8460	84.60%
Skin irritation	-	0.5579	55.79%
Skin corrosion	-	0.9129	91.29%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6869	68.69%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8609	86.09%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8438	84.38%
Acute Oral Toxicity (c)	III	0.7135	71.35%
Estrogen receptor binding	+	0.7996	79.96%
Androgen receptor binding	+	0.7469	74.69%
Thyroid receptor binding	+	0.5548	55.48%
Glucocorticoid receptor binding	+	0.9351	93.51%
Aromatase binding	+	0.7366	73.66%
PPAR gamma	+	0.7830	78.30%
Honey bee toxicity	-	0.9196	91.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8178	81.78%

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	98.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.30%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.76%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.12%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.27%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL3194	P02766	Transthyretin	85.16%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.38%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	83.50%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.00%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.25%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.55%	93.65%
CHEMBL4208	P20618	Proteasome component C5	80.38%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.29%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 66555986
• LOTUS: LTS0169017
• wikiData: Q104987938