Montixanthone

Details

• Internal ID: 16586540-7258-4afe-8121-868e0b31fe68
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 3,6,7-trihydroxy-1-methoxyxanthen-9-one
• SMILES (Canonical): COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C(=O)C3=CC(=C(C=C3O2)O)O)O
• InChI: InChI=1S/C14H10O6/c1-19-11-2-6(15)3-12-13(11)14(18)7-4-8(16)9(17)5-10(7)20-12/h2-5,15-17H,1H3
• InChI Key: NHQMTEDPFLHWEG-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₆
• Molecular Weight: 274.22 g/mol
• Exact Mass: 274.04773803 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 876305-36-1
• 3,6,7-trihydroxy-1-methoxyxanthone
• HY-N10836
• AKOS040734171
• 3,6,7-trihydroxy-1-methoxy-xanthen-9-one
• CS-0637039

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9448	94.48%
Caco-2	-	0.6047	60.47%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7176	71.76%
OATP2B1 inhibitior	-	0.5650	56.50%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	1.0000	100.00%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8993	89.93%
P-glycoprotein inhibitior	-	0.8365	83.65%
P-glycoprotein substrate	-	0.8076	80.76%
CYP3A4 substrate	-	0.5063	50.63%
CYP2C9 substrate	-	0.8397	83.97%
CYP2D6 substrate	-	0.7876	78.76%
CYP3A4 inhibition	-	0.7681	76.81%
CYP2C9 inhibition	-	0.8896	88.96%
CYP2C19 inhibition	-	0.5820	58.20%
CYP2D6 inhibition	-	0.8589	85.89%
CYP1A2 inhibition	+	0.9796	97.96%
CYP2C8 inhibition	-	0.6092	60.92%
CYP inhibitory promiscuity	-	0.5398	53.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5599	55.99%
Eye corrosion	-	0.9632	96.32%
Eye irritation	+	0.8958	89.58%
Skin irritation	-	0.5421	54.21%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7897	78.97%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8982	89.82%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6218	62.18%
Acute Oral Toxicity (c)	III	0.7485	74.85%
Estrogen receptor binding	+	0.8842	88.42%
Androgen receptor binding	+	0.7819	78.19%
Thyroid receptor binding	+	0.5280	52.80%
Glucocorticoid receptor binding	+	0.9418	94.18%
Aromatase binding	+	0.8252	82.52%
PPAR gamma	+	0.6325	63.25%
Honey bee toxicity	-	0.7902	79.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5051	50.51%
Fish aquatic toxicity	+	0.8510	85.10%

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	98.03%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.01%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.99%	89.00%
CHEMBL3194	P02766	Transthyretin	88.03%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.14%	93.99%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.54%	92.94%
CHEMBL2535	P11166	Glucose transporter	86.29%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.99%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.93%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.63%	80.78%

Plants that contains it

• Hypericum beanii

Cross-Links

• PubChem: 86096014
• LOTUS: LTS0005890
• wikiData: Q105179549