Methyl 7-methoxy-9-oxoxanthene-3-carboxylate

Details

• Internal ID: bd340aa1-d302-46c3-b847-691dc6274995
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 7-methoxy-9-oxoxanthene-3-carboxylate
• InChI: InChI=1S/C16H12O5/c1-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16(18)20-2)7-14(11)21-13/h3-8H,1-2H3
• InChI Key: RRUQXAYCEZFORP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₅
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.06847348 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9817	98.17%
Caco-2	+	0.8483	84.83%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5512	55.12%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9774	97.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6817	68.17%
P-glycoprotein inhibitior	+	0.7359	73.59%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	+	0.5057	50.57%
CYP2C9 substrate	-	0.8397	83.97%
CYP2D6 substrate	-	0.8277	82.77%
CYP3A4 inhibition	-	0.6381	63.81%
CYP2C9 inhibition	-	0.6390	63.90%
CYP2C19 inhibition	-	0.7738	77.38%
CYP2D6 inhibition	-	0.8928	89.28%
CYP1A2 inhibition	+	0.9086	90.86%
CYP2C8 inhibition	+	0.5197	51.97%
CYP inhibitory promiscuity	-	0.6143	61.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.8545	85.45%
Eye irritation	+	0.6837	68.37%
Skin irritation	-	0.7452	74.52%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5397	53.97%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5278	52.78%
skin sensitisation	-	0.9569	95.69%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7172	71.72%
Acute Oral Toxicity (c)	III	0.6575	65.75%
Estrogen receptor binding	+	0.9439	94.39%
Androgen receptor binding	+	0.9072	90.72%
Thyroid receptor binding	-	0.4949	49.49%
Glucocorticoid receptor binding	+	0.7848	78.48%
Aromatase binding	+	0.8437	84.37%
PPAR gamma	-	0.4834	48.34%
Honey bee toxicity	-	0.9344	93.44%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9243	92.43%

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	98.24%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.70%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.10%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.40%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.71%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.34%	81.11%
CHEMBL4208	P20618	Proteasome component C5	88.56%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.45%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.46%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.76%	94.42%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.85%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.56%	92.67%
CHEMBL1951	P21397	Monoamine oxidase A	81.11%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.09%	96.00%

Plants that contains it

• Calophyllum teysmannii

Cross-Links

• PubChem: 162993705
• LOTUS: LTS0013092
• wikiData: Q105244360