2-(3,4-Dimethylphenyl)-5,8-dihydroxy-7-methylchromen-4-one

Details

• Internal ID: cb830a99-af6c-424e-a4ba-61262a9027bc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: 2-(3,4-dimethylphenyl)-5,8-dihydroxy-7-methylchromen-4-one
• InChI: InChI=1S/C18H16O4/c1-9-4-5-12(6-10(9)2)15-8-14(20)16-13(19)7-11(3)17(21)18(16)22-15/h4-8,19,21H,1-3H3
• InChI Key: OKGJCWMYPKBHGY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₄
• Molecular Weight: 296.30 g/mol
• Exact Mass: 296.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.8198	81.98%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8176	81.76%
OATP2B1 inhibitior	-	0.5584	55.84%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9068	90.68%
MATE1 inhibitior	-	0.5000	50.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5626	56.26%
P-glycoprotein inhibitior	-	0.7179	71.79%
P-glycoprotein substrate	-	0.8803	88.03%
CYP3A4 substrate	-	0.5119	51.19%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8598	85.98%
CYP3A4 inhibition	-	0.7863	78.63%
CYP2C9 inhibition	+	0.5980	59.80%
CYP2C19 inhibition	-	0.5998	59.98%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	+	0.9439	94.39%
CYP2C8 inhibition	+	0.5541	55.41%
CYP inhibitory promiscuity	+	0.6216	62.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6207	62.07%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.6562	65.62%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.5164	51.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6986	69.86%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9064	90.64%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8278	82.78%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	+	0.8752	87.52%
Androgen receptor binding	+	0.8402	84.02%
Thyroid receptor binding	+	0.6098	60.98%
Glucocorticoid receptor binding	+	0.8940	89.40%
Aromatase binding	+	0.8469	84.69%
PPAR gamma	+	0.8880	88.80%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9406	94.06%

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	97.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.33%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.60%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.73%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.96%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	91.88%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.18%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	90.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	86.07%	89.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.03%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.29%	85.11%
CHEMBL4530	P00488	Coagulation factor XIII	82.98%	96.00%
CHEMBL3194	P02766	Transthyretin	82.69%	90.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.95%	90.93%

Plants that contains it

• Eschenbachia blinii

Cross-Links

• PubChem: 162977678
• LOTUS: LTS0269106
• wikiData: Q105193532