[(2S)-6-acetyl-2-methylchromen-2-yl]methyl acetate

Details

• Internal ID: 5512a406-2564-47ae-9c21-c34c27303b41
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: [(2S)-6-acetyl-2-methylchromen-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)COC(=O)C
• SMILES (Isomeric): CC(=O)C1=CC2=C(C=C1)O[C@](C=C2)(C)COC(=O)C
• InChI: InChI=1S/C15H16O4/c1-10(16)12-4-5-14-13(8-12)6-7-15(3,19-14)9-18-11(2)17/h4-8H,9H2,1-3H3/t15-/m0/s1
• InChI Key: OCMHIQFIJSIFDX-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.62
• 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	+	0.9865	98.65%
Caco-2	+	0.6523	65.23%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7518	75.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6180	61.80%
P-glycoprotein inhibitior	-	0.8730	87.30%
P-glycoprotein substrate	-	0.8104	81.04%
CYP3A4 substrate	+	0.5290	52.90%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.5542	55.42%
CYP2C9 inhibition	-	0.5166	51.66%
CYP2C19 inhibition	+	0.5563	55.63%
CYP2D6 inhibition	-	0.8813	88.13%
CYP1A2 inhibition	+	0.7429	74.29%
CYP2C8 inhibition	+	0.6889	68.89%
CYP inhibitory promiscuity	+	0.7415	74.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6084	60.84%
Eye corrosion	-	0.9762	97.62%
Eye irritation	+	0.5791	57.91%
Skin irritation	-	0.7952	79.52%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4501	45.01%
Micronuclear	-	0.7226	72.26%
Hepatotoxicity	-	0.5542	55.42%
skin sensitisation	-	0.5482	54.82%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5556	55.56%
Acute Oral Toxicity (c)	III	0.6091	60.91%
Estrogen receptor binding	+	0.8430	84.30%
Androgen receptor binding	-	0.5530	55.30%
Thyroid receptor binding	-	0.6792	67.92%
Glucocorticoid receptor binding	-	0.4666	46.66%
Aromatase binding	+	0.7407	74.07%
PPAR gamma	-	0.5864	58.64%
Honey bee toxicity	-	0.9473	94.73%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	0.9843	98.43%

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	95.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.27%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.57%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.10%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.12%	94.45%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.60%	87.67%

Plants that contains it

• Artemisia campestris

Cross-Links

• PubChem: 163027916
• LOTUS: LTS0023578
• wikiData: Q105189451