2,3-Dimethoxy-5-(7-methoxy-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 3f36fc85-6c1c-4abc-868d-f2f42096ed3b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,3-dimethoxy-5-(7-methoxy-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C18H14O7/c1-22-9-4-5-10-14(6-9)25-8-12(15(10)20)11-7-13(19)17(23-2)18(24-3)16(11)21/h4-8H,1-3H3
• InChI Key: ULOOVUOECJZXRG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₇
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.07395278 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.7953	79.53%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9529	95.29%
OATP1B3 inhibitior	+	0.9866	98.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5887	58.87%
P-glycoprotein inhibitior	+	0.8178	81.78%
P-glycoprotein substrate	-	0.7782	77.82%
CYP3A4 substrate	+	0.5757	57.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8252	82.52%
CYP3A4 inhibition	+	0.6877	68.77%
CYP2C9 inhibition	-	0.6474	64.74%
CYP2C19 inhibition	+	0.8315	83.15%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	+	0.8791	87.91%
CYP2C8 inhibition	-	0.7548	75.48%
CYP inhibitory promiscuity	+	0.9098	90.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5516	55.16%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8727	87.27%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4769	47.69%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8653	86.53%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6134	61.34%
Acute Oral Toxicity (c)	II	0.4921	49.21%
Estrogen receptor binding	+	0.8699	86.99%
Androgen receptor binding	+	0.8524	85.24%
Thyroid receptor binding	-	0.5918	59.18%
Glucocorticoid receptor binding	+	0.6443	64.43%
Aromatase binding	-	0.5175	51.75%
PPAR gamma	+	0.6442	64.42%
Honey bee toxicity	-	0.8518	85.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9845	98.45%

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	98.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.22%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.84%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	86.36%	93.31%
CHEMBL2535	P11166	Glucose transporter	86.03%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.78%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.86%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.68%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.14%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.05%	99.23%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.16%	92.67%
CHEMBL3401	O75469	Pregnane X receptor	80.06%	94.73%

Plants that contains it

• Amburana cearensis

Cross-Links

• PubChem: 162956306
• LOTUS: LTS0156118
• wikiData: Q105275251