(5-Acetyloxy-6,7-dimethoxy-9-oxoxanthen-1-yl) acetate

Details

• Internal ID: 5fd42c04-3da1-4b6f-9ced-75b00658c647
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (5-acetyloxy-6,7-dimethoxy-9-oxoxanthen-1-yl) acetate
• InChI: InChI=1S/C19H16O8/c1-9(20)25-12-6-5-7-13-15(12)16(22)11-8-14(23-3)18(24-4)19(17(11)27-13)26-10(2)21/h5-8H,1-4H3
• InChI Key: YHFAISBLADRSAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₈
• Molecular Weight: 372.30 g/mol
• Exact Mass: 372.08451746 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9671	96.71%
Caco-2	+	0.6633	66.33%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5651	56.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9870	98.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7948	79.48%
P-glycoprotein inhibitior	+	0.8286	82.86%
P-glycoprotein substrate	-	0.7741	77.41%
CYP3A4 substrate	+	0.5644	56.44%
CYP2C9 substrate	-	0.8104	81.04%
CYP2D6 substrate	-	0.8618	86.18%
CYP3A4 inhibition	-	0.8341	83.41%
CYP2C9 inhibition	-	0.9700	97.00%
CYP2C19 inhibition	-	0.9279	92.79%
CYP2D6 inhibition	-	0.9691	96.91%
CYP1A2 inhibition	+	0.9661	96.61%
CYP2C8 inhibition	+	0.4835	48.35%
CYP inhibitory promiscuity	-	0.6318	63.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.5344	53.44%
Skin irritation	-	0.7938	79.38%
Skin corrosion	-	0.9806	98.06%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4048	40.48%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9384	93.84%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6379	63.79%
Acute Oral Toxicity (c)	II	0.7075	70.75%
Estrogen receptor binding	+	0.8402	84.02%
Androgen receptor binding	+	0.7716	77.16%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7630	76.30%
Aromatase binding	+	0.5241	52.41%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.7871	78.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9588	95.88%

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	97.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.74%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.60%	86.33%
CHEMBL2535	P11166	Glucose transporter	93.24%	98.75%
CHEMBL2581	P07339	Cathepsin D	92.67%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.42%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.22%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	89.86%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.60%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.71%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.91%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.32%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.26%	92.62%
CHEMBL1907	P15144	Aminopeptidase N	80.01%	93.31%

Plants that contains it

• Tovomita brasiliensis

Cross-Links

• PubChem: 162820407
• LOTUS: LTS0234709
• wikiData: Q104201702