12-Dimethoxypinselin

Details

• Internal ID: 23079c6f-25d1-44ac-85a4-7a78526a6aa9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 6-(dimethoxymethyl)-2,8-dihydroxy-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C18H16O8/c1-23-17(22)14-9(19)4-5-11-15(14)16(21)13-10(20)6-8(7-12(13)26-11)18(24-2)25-3/h4-7,18-20H,1-3H3
• InChI Key: XJJHMCILBMGTAN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₈
• Molecular Weight: 360.30 g/mol
• Exact Mass: 360.08451746 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9351	93.51%
Caco-2	-	0.5311	53.11%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7748	77.48%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	+	0.8861	88.61%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8462	84.62%
P-glycoprotein inhibitior	+	0.6660	66.60%
P-glycoprotein substrate	-	0.7985	79.85%
CYP3A4 substrate	+	0.5243	52.43%
CYP2C9 substrate	-	0.5744	57.44%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.9390	93.90%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9667	96.67%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	+	0.6724	67.24%
CYP2C8 inhibition	-	0.6826	68.26%
CYP inhibitory promiscuity	-	0.7732	77.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.5890	58.90%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.5781	57.81%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	+	0.7036	70.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6886	68.86%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5949	59.49%
skin sensitisation	-	0.9694	96.94%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4719	47.19%
Acute Oral Toxicity (c)	II	0.6340	63.40%
Estrogen receptor binding	+	0.8468	84.68%
Androgen receptor binding	+	0.7931	79.31%
Thyroid receptor binding	-	0.5204	52.04%
Glucocorticoid receptor binding	+	0.8496	84.96%
Aromatase binding	-	0.4845	48.45%
PPAR gamma	+	0.7797	77.97%
Honey bee toxicity	-	0.8948	89.48%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9601	96.01%

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	98.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.30%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.09%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	88.89%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.77%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.91%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.13%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.97%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.51%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.35%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132526849
• LOTUS: LTS0060991
• wikiData: Q75069936