1,4,7-Trihydroxy-6-methylxanthone

Details

• Internal ID: 9b3be11f-416f-4b52-98b0-0e502054cde8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,4,7-trihydroxy-6-methylxanthen-9-one
• InChI: InChI=1S/C14H10O5/c1-6-4-11-7(5-10(6)17)13(18)12-8(15)2-3-9(16)14(12)19-11/h2-5,15-17H,1H3
• InChI Key: JNNCYRLARKLVDN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₅
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	-	0.6277	62.77%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7641	76.41%
OATP2B1 inhibitior	-	0.5549	55.49%
OATP1B1 inhibitior	+	0.9529	95.29%
OATP1B3 inhibitior	+	0.9842	98.42%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7893	78.93%
P-glycoprotein inhibitior	-	0.8996	89.96%
P-glycoprotein substrate	-	0.9133	91.33%
CYP3A4 substrate	-	0.5694	56.94%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	-	0.7754	77.54%
CYP2C9 inhibition	+	0.6073	60.73%
CYP2C19 inhibition	-	0.5710	57.10%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	+	0.9811	98.11%
CYP2C8 inhibition	-	0.8352	83.52%
CYP inhibitory promiscuity	+	0.5383	53.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6170	61.70%
Eye corrosion	-	0.9808	98.08%
Eye irritation	+	0.8714	87.14%
Skin irritation	+	0.6375	63.75%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8010	80.10%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8136	81.36%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7338	73.38%
Acute Oral Toxicity (c)	III	0.7336	73.36%
Estrogen receptor binding	+	0.7826	78.26%
Androgen receptor binding	+	0.8203	82.03%
Thyroid receptor binding	-	0.5146	51.46%
Glucocorticoid receptor binding	+	0.9380	93.80%
Aromatase binding	+	0.6980	69.80%
PPAR gamma	+	0.8122	81.22%
Honey bee toxicity	-	0.9485	94.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8975	89.75%

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	97.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.77%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.51%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.49%	93.65%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.20%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.90%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.46%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.58%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.13%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.06%	90.93%
CHEMBL3194	P02766	Transthyretin	80.55%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.14%	86.33%

Plants that contains it

• Zanthoxylum nitidum

Cross-Links

• PubChem: 139590408
• LOTUS: LTS0055107
• wikiData: Q105261296