(9-Acetyloxy-1-methyl-6-oxo-[1]benzofuro[3,2-c]chromen-8-yl) acetate

Details

• Internal ID: fae1453a-a329-4795-9994-f0855555ae14
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: (9-acetyloxy-1-methyl-6-oxo-[1]benzofuro[3,2-c]chromen-8-yl) acetate
• InChI: InChI=1S/C20H14O7/c1-9-5-4-6-13-17(9)19-18(20(23)27-13)12-7-15(24-10(2)21)16(25-11(3)22)8-14(12)26-19/h4-8H,1-3H3
• InChI Key: YUIZSECWBFMDCQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₇
• Molecular Weight: 366.30 g/mol
• Exact Mass: 366.07395278 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 7
• 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	+	0.9793	97.93%
Caco-2	-	0.5190	51.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6871	68.71%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7655	76.55%
P-glycoprotein inhibitior	+	0.8165	81.65%
P-glycoprotein substrate	-	0.7374	73.74%
CYP3A4 substrate	+	0.5078	50.78%
CYP2C9 substrate	-	0.6183	61.83%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.7060	70.60%
CYP2C9 inhibition	-	0.8613	86.13%
CYP2C19 inhibition	+	0.5604	56.04%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	+	0.8852	88.52%
CYP2C8 inhibition	-	0.6555	65.55%
CYP inhibitory promiscuity	+	0.5807	58.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.3787	37.87%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.7591	75.91%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9743	97.43%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6580	65.80%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8176	81.76%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6270	62.70%
Acute Oral Toxicity (c)	III	0.3794	37.94%
Estrogen receptor binding	+	0.8570	85.70%
Androgen receptor binding	+	0.8133	81.33%
Thyroid receptor binding	-	0.6015	60.15%
Glucocorticoid receptor binding	+	0.7446	74.46%
Aromatase binding	-	0.5428	54.28%
PPAR gamma	+	0.7335	73.35%
Honey bee toxicity	-	0.8736	87.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9812	98.12%

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	96.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.68%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.19%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.16%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	92.13%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.91%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.78%	81.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.24%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.28%	95.50%
CHEMBL2535	P11166	Glucose transporter	82.74%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.03%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.78%	97.21%

Plants that contains it

• Mutisia orbignyana

Cross-Links

• PubChem: 85557854
• LOTUS: LTS0006730
• wikiData: Q105363027