Diploquinone A

Details

• Internal ID: 94fa7f3c-8202-40ff-a333-da80dc1fb079
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
• SMILES (Canonical): CC1=C2C(=CC(=C1O)O)C(=O)C(=CC2=O)OC
• SMILES (Isomeric): CC1=C2C(=CC(=C1O)O)C(=O)C(=CC2=O)OC
• InChI: InChI=1S/C12H10O5/c1-5-10-6(3-8(14)11(5)15)12(16)9(17-2)4-7(10)13/h3-4,14-15H,1-2H3
• InChI Key: KUPAUQHGUZLVLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₅
• Molecular Weight: 234.20 g/mol
• Exact Mass: 234.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 5
• 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	+	0.9899	98.99%
Caco-2	+	0.5098	50.98%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7605	76.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8828	88.28%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9648	96.48%
P-glycoprotein inhibitior	-	0.9576	95.76%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.5400	54.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.6592	65.92%
CYP2C9 inhibition	+	0.5613	56.13%
CYP2C19 inhibition	-	0.5775	57.75%
CYP2D6 inhibition	-	0.7795	77.95%
CYP1A2 inhibition	+	0.9177	91.77%
CYP2C8 inhibition	-	0.6974	69.74%
CYP inhibitory promiscuity	+	0.5224	52.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8838	88.38%
Carcinogenicity (trinary)	Non-required	0.5248	52.48%
Eye corrosion	-	0.9761	97.61%
Eye irritation	+	0.8461	84.61%
Skin irritation	-	0.5267	52.67%
Skin corrosion	-	0.9002	90.02%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7432	74.32%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6666	66.66%
skin sensitisation	-	0.6492	64.92%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4684	46.84%
Acute Oral Toxicity (c)	II	0.4526	45.26%
Estrogen receptor binding	+	0.6023	60.23%
Androgen receptor binding	-	0.5103	51.03%
Thyroid receptor binding	-	0.8012	80.12%
Glucocorticoid receptor binding	-	0.5257	52.57%
Aromatase binding	-	0.6221	62.21%
PPAR gamma	-	0.7705	77.05%
Honey bee toxicity	-	0.9289	92.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	97.02%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.21%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.16%	92.68%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.13%	86.33%
CHEMBL3194	P02766	Transthyretin	83.68%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.52%	96.67%
CHEMBL4208	P20618	Proteasome component C5	83.52%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.33%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.39%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.58%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684220
• LOTUS: LTS0143383
• wikiData: Q105146279