(5,7-Dihydroxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl) acetate

Details

• Internal ID: ece4ea6f-3be2-489e-b65a-2819a0d87f62
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
• IUPAC Name: (5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl) acetate
• InChI: InChI=1S/C18H16O6/c1-9-12(20)8-13-14(15(9)21)16(22)18(23-10(2)19)17(24-13)11-6-4-3-5-7-11/h3-8,17-18,20-21H,1-2H3
• InChI Key: IHYMQFQVBLRPPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8635	86.35%
Caco-2	+	0.5677	56.77%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7063	70.63%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	-	0.2473	24.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5726	57.26%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.9186	91.86%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	+	0.6023	60.23%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	-	0.7791	77.91%
CYP2C9 inhibition	+	0.5366	53.66%
CYP2C19 inhibition	-	0.8322	83.22%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.6671	66.71%
CYP2C8 inhibition	+	0.4705	47.05%
CYP inhibitory promiscuity	-	0.5406	54.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.7274	72.74%
Skin irritation	-	0.7086	70.86%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5587	55.87%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5692	56.92%
skin sensitisation	-	0.9355	93.55%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5838	58.38%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	+	0.7990	79.90%
Androgen receptor binding	+	0.7108	71.08%
Thyroid receptor binding	-	0.5966	59.66%
Glucocorticoid receptor binding	+	0.6661	66.61%
Aromatase binding	-	0.6916	69.16%
PPAR gamma	+	0.7055	70.55%
Honey bee toxicity	-	0.9077	90.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9716	97.16%

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	98.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.40%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.06%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.99%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.41%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.92%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.74%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.03%	95.50%

Plants that contains it

• Pinus morrisonicola

Cross-Links

• PubChem: 162930018
• LOTUS: LTS0067438
• wikiData: Q105113317