Methyl 11-hydroxy-1-methoxy-4,6-dimethyl-10-oxo-1,3-dihydrofuro[3,4-b]xanthene-3-carboxylate

Details

• Internal ID: 4460a905-d8c8-4fb6-8b31-0628eb9e8fbf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 11-hydroxy-1-methoxy-4,6-dimethyl-10-oxo-1,3-dihydrofuro[3,4-b]xanthene-3-carboxylate
• InChI: InChI=1S/C20H18O7/c1-8-6-5-7-10-14(21)13-15(22)12-11(9(2)17(13)26-16(8)10)18(19(23)24-3)27-20(12)25-4/h5-7,18,20,22H,1-4H3
• InChI Key: RSHLQJHJEKDNRR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₇
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.10525291 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	+	0.6584	65.84%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7589	75.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	-	0.2739	27.39%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5548	55.48%
P-glycoprotein inhibitior	+	0.7362	73.62%
P-glycoprotein substrate	-	0.5545	55.45%
CYP3A4 substrate	+	0.6634	66.34%
CYP2C9 substrate	+	0.6093	60.93%
CYP2D6 substrate	-	0.8998	89.98%
CYP3A4 inhibition	-	0.7693	76.93%
CYP2C9 inhibition	-	0.8720	87.20%
CYP2C19 inhibition	-	0.6994	69.94%
CYP2D6 inhibition	-	0.7094	70.94%
CYP1A2 inhibition	+	0.6942	69.42%
CYP2C8 inhibition	+	0.5817	58.17%
CYP inhibitory promiscuity	-	0.7152	71.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4633	46.33%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.8519	85.19%
Skin irritation	-	0.7844	78.44%
Skin corrosion	-	0.9779	97.79%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6098	60.98%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7234	72.34%
Acute Oral Toxicity (c)	II	0.7851	78.51%
Estrogen receptor binding	+	0.8482	84.82%
Androgen receptor binding	+	0.7979	79.79%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8217	82.17%
Aromatase binding	+	0.6301	63.01%
PPAR gamma	+	0.8357	83.57%
Honey bee toxicity	-	0.8520	85.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9115	91.15%

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	98.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.36%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	92.99%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.74%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.46%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.87%	94.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.79%	83.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.53%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.29%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.53%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.30%	95.50%

Plants that contains it

• Boerhavia diffusa

Cross-Links

• PubChem: 163010963
• LOTUS: LTS0272261
• wikiData: Q105244652