(5,6-Dimethoxy-2-oxochromen-7-yl) acetate

Details

• Internal ID: 41029276-6b24-4349-9957-492c0f8cb247
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (5,6-dimethoxy-2-oxochromen-7-yl) acetate
• SMILES (Canonical): CC(=O)OC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
• SMILES (Isomeric): CC(=O)OC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
• InChI: InChI=1S/C13H12O6/c1-7(14)18-10-6-9-8(4-5-11(15)19-9)12(16-2)13(10)17-3/h4-6H,1-3H3
• InChI Key: PVVAFOKSQCDACV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₆
• Molecular Weight: 264.23 g/mol
• Exact Mass: 264.06338810 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.7268	72.68%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5651	56.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9383	93.83%
OATP1B3 inhibitior	+	0.9870	98.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7439	74.39%
P-glycoprotein inhibitior	-	0.7163	71.63%
P-glycoprotein substrate	-	0.7417	74.17%
CYP3A4 substrate	-	0.5650	56.50%
CYP2C9 substrate	-	0.8235	82.35%
CYP2D6 substrate	-	0.8606	86.06%
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	-	0.7448	74.48%
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	+	0.7398	73.98%
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	-	0.5092	50.92%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9384	93.84%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7398	73.98%
Acute Oral Toxicity (c)	II	0.7075	70.75%
Estrogen receptor binding	+	0.7337	73.37%
Androgen receptor binding	+	0.7524	75.24%
Thyroid receptor binding	-	0.7510	75.10%
Glucocorticoid receptor binding	-	0.5158	51.58%
Aromatase binding	+	0.6060	60.60%
PPAR gamma	-	0.5076	50.76%
Honey bee toxicity	-	0.8326	83.26%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6349	63.49%
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	98.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.01%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.61%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.82%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.79%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL2535	P11166	Glucose transporter	83.79%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.08%	86.33%

Plants that contains it

• Pelargonium sidoides

Cross-Links

• PubChem: 10400559
• LOTUS: LTS0239375
• wikiData: Q105215618