(2-Oxochromen-7-yl) 2-phenylacetate

Details

• Internal ID: eb038fab-bae2-40da-b6c1-f5e984f66286
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (2-oxochromen-7-yl) 2-phenylacetate
• SMILES (Canonical): C1=CC=C(C=C1)CC(=O)OC2=CC3=C(C=C2)C=CC(=O)O3
• SMILES (Isomeric): C1=CC=C(C=C1)CC(=O)OC2=CC3=C(C=C2)C=CC(=O)O3
• InChI: InChI=1S/C17H12O4/c18-16-9-7-13-6-8-14(11-15(13)21-16)20-17(19)10-12-4-2-1-3-5-12/h1-9,11H,10H2
• InChI Key: XIWPNZMTQGHSQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₄
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• 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	+	0.9801	98.01%
Caco-2	-	0.5811	58.11%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5910	59.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8078	80.78%
OATP1B3 inhibitior	+	0.9808	98.08%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7054	70.54%
P-glycoprotein inhibitior	-	0.7200	72.00%
P-glycoprotein substrate	-	0.9384	93.84%
CYP3A4 substrate	-	0.5865	58.65%
CYP2C9 substrate	-	0.8091	80.91%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.6895	68.95%
CYP2C9 inhibition	+	0.6320	63.20%
CYP2C19 inhibition	+	0.6045	60.45%
CYP2D6 inhibition	-	0.8746	87.46%
CYP1A2 inhibition	+	0.5552	55.52%
CYP2C8 inhibition	-	0.5764	57.64%
CYP inhibitory promiscuity	-	0.5657	56.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.4842	48.42%
Eye corrosion	-	0.8621	86.21%
Eye irritation	+	0.5892	58.92%
Skin irritation	-	0.6619	66.19%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4320	43.20%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	-	0.5083	50.83%
skin sensitisation	-	0.8857	88.57%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7156	71.56%
Acute Oral Toxicity (c)	III	0.6450	64.50%
Estrogen receptor binding	+	0.9330	93.30%
Androgen receptor binding	+	0.8122	81.22%
Thyroid receptor binding	-	0.6715	67.15%
Glucocorticoid receptor binding	+	0.6740	67.40%
Aromatase binding	+	0.8390	83.90%
PPAR gamma	-	0.5447	54.47%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9114	91.14%

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	95.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.91%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.14%	94.00%
CHEMBL2039	P27338	Monoamine oxidase B	86.69%	92.51%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.34%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.58%	92.67%
CHEMBL4531	P17931	Galectin-3	83.38%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.01%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.82%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.37%	93.81%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%

Plants that contains it

• Naringi crenulata

Cross-Links

• PubChem: 85999514
• LOTUS: LTS0038885
• wikiData: Q105328782