(2'S)-2-(2-acetoxypropyl)-7-hydroxy-5-methylchromone

Details

• Internal ID: 67b0f17d-0738-4bb9-bf4e-a9989c385d36
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: [(2S)-1-(7-hydroxy-5-methyl-4-oxochromen-2-yl)propan-2-yl] acetate
• InChI: InChI=1S/C15H16O5/c1-8-4-11(17)6-14-15(8)13(18)7-12(20-14)5-9(2)19-10(3)16/h4,6-7,9,17H,5H2,1-3H3/t9-/m0/s1
• InChI Key: LDQKKYPGWOLQIZ-VIFPVBQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9550	95.50%
Caco-2	+	0.7361	73.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6070	60.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.8967	89.67%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8976	89.76%
P-glycoprotein inhibitior	-	0.8250	82.50%
P-glycoprotein substrate	-	0.7933	79.33%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	+	0.6334	63.34%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.8261	82.61%
CYP2C9 inhibition	-	0.7465	74.65%
CYP2C19 inhibition	-	0.8592	85.92%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.6161	61.61%
CYP2C8 inhibition	-	0.7607	76.07%
CYP inhibitory promiscuity	-	0.8542	85.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.5717	57.17%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.6431	64.31%
Skin irritation	-	0.8487	84.87%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4230	42.30%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5538	55.38%
skin sensitisation	-	0.9158	91.58%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5677	56.77%
Acute Oral Toxicity (c)	III	0.6299	62.99%
Estrogen receptor binding	+	0.6006	60.06%
Androgen receptor binding	+	0.7309	73.09%
Thyroid receptor binding	-	0.6589	65.89%
Glucocorticoid receptor binding	+	0.7083	70.83%
Aromatase binding	+	0.6621	66.21%
PPAR gamma	+	0.5313	53.13%
Honey bee toxicity	-	0.8630	86.30%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9539	95.39%

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	97.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.96%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.48%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.34%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.26%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.67%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.60%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.34%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.45%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.03%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Descurainia sophia

Cross-Links

• PubChem: 145720704
• LOTUS: LTS0026345
• wikiData: Q104909294