(8-Methyl-2-oxochromen-7-yl) acetate

Details

• Internal ID: 7b19b409-7193-471d-bc44-3e21b590e288
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (8-methyl-2-oxochromen-7-yl) acetate
• SMILES (Canonical): CC1=C(C=CC2=C1OC(=O)C=C2)OC(=O)C
• SMILES (Isomeric): CC1=C(C=CC2=C1OC(=O)C=C2)OC(=O)C
• InChI: InChI=1S/C12H10O4/c1-7-10(15-8(2)13)5-3-9-4-6-11(14)16-12(7)9/h3-6H,1-2H3
• InChI Key: CXGTZEJDCYHXKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9832	98.32%
Caco-2	+	0.6557	65.57%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5948	59.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9906	99.06%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7705	77.05%
P-glycoprotein inhibitior	-	0.8661	86.61%
P-glycoprotein substrate	-	0.9516	95.16%
CYP3A4 substrate	-	0.6305	63.05%
CYP2C9 substrate	-	0.8214	82.14%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.7899	78.99%
CYP2C9 inhibition	+	0.5886	58.86%
CYP2C19 inhibition	-	0.7621	76.21%
CYP2D6 inhibition	-	0.9691	96.91%
CYP1A2 inhibition	+	0.9358	93.58%
CYP2C8 inhibition	-	0.8298	82.98%
CYP inhibitory promiscuity	-	0.5426	54.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9813	98.13%
Carcinogenicity (trinary)	Non-required	0.6561	65.61%
Eye corrosion	-	0.9657	96.57%
Eye irritation	-	0.6055	60.55%
Skin irritation	-	0.7285	72.85%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6262	62.62%
Micronuclear	+	0.8159	81.59%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9340	93.40%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	+	0.7844	78.44%
Androgen receptor binding	+	0.6264	62.64%
Thyroid receptor binding	-	0.8013	80.13%
Glucocorticoid receptor binding	-	0.4874	48.74%
Aromatase binding	+	0.8315	83.15%
PPAR gamma	-	0.5812	58.12%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9846	98.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.69%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.10%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.74%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.27%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.40%	81.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.18%	97.21%

Plants that contains it

• Rhododendron lepidotum

Cross-Links

• PubChem: 149981175
• LOTUS: LTS0055986
• wikiData: Q104971860