CID 139267841

Details

• Internal ID: 8c3845af-133d-4820-84f2-72e2ba61eea0
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione
• InChI: InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,17,20H,4H2,1-3H3
• InChI Key: UWONIGLSEZRPGH-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6595	65.95%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6467	64.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.8971	89.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8563	85.63%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.8492	84.92%
CYP3A4 substrate	-	0.5057	50.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8161	81.61%
CYP3A4 inhibition	-	0.7151	71.51%
CYP2C9 inhibition	-	0.5602	56.02%
CYP2C19 inhibition	+	0.5631	56.31%
CYP2D6 inhibition	-	0.5593	55.93%
CYP1A2 inhibition	+	0.8363	83.63%
CYP2C8 inhibition	-	0.7360	73.60%
CYP inhibitory promiscuity	+	0.5503	55.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9292	92.92%
Carcinogenicity (trinary)	Non-required	0.6547	65.47%
Eye corrosion	-	0.9889	98.89%
Eye irritation	+	0.7848	78.48%
Skin irritation	-	0.7513	75.13%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7637	76.37%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6209	62.09%
skin sensitisation	-	0.6814	68.14%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4666	46.66%
Acute Oral Toxicity (c)	III	0.4653	46.53%
Estrogen receptor binding	+	0.6583	65.83%
Androgen receptor binding	-	0.6023	60.23%
Thyroid receptor binding	-	0.7799	77.99%
Glucocorticoid receptor binding	-	0.4662	46.62%
Aromatase binding	-	0.7405	74.05%
PPAR gamma	+	0.5962	59.62%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9923	99.23%

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	97.46%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.43%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.69%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.05%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.17%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.55%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.44%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.37%	96.00%
CHEMBL4208	P20618	Proteasome component C5	83.14%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.00%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139267841
• LOTUS: LTS0215794
• wikiData: Q27294612