Salinaphthoquinone C

Details

• Internal ID: bf3f1c6d-50a6-43e9-830c-b08daa84d5bf
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 2-amino-8-(3,5-dimethyl-6-oxopyran-2-yl)-7-hydroxy-6-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C18H15NO5/c1-7-5-10-12(20)6-11(19)16(22)13(10)14(15(7)21)17-8(2)4-9(3)18(23)24-17/h4-6,21H,19H2,1-3H3
• InChI Key: YTJFRDVNUHPFEA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₅NO₅
• Molecular Weight: 325.30 g/mol
• Exact Mass: 325.09502258 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4593205

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	+	0.5160	51.60%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6041	60.41%
OATP2B1 inhibitior	-	0.5741	57.41%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7614	76.14%
P-glycoprotein inhibitior	-	0.7436	74.36%
P-glycoprotein substrate	-	0.8240	82.40%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6034	60.34%
CYP2D6 substrate	-	0.8706	87.06%
CYP3A4 inhibition	-	0.6754	67.54%
CYP2C9 inhibition	+	0.5436	54.36%
CYP2C19 inhibition	+	0.5419	54.19%
CYP2D6 inhibition	-	0.8208	82.08%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	-	0.6980	69.80%
CYP inhibitory promiscuity	+	0.5153	51.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Danger	0.4622	46.22%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.8775	87.75%
Skin irritation	-	0.8266	82.66%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7006	70.06%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8876	88.76%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4594	45.94%
Acute Oral Toxicity (c)	III	0.5928	59.28%
Estrogen receptor binding	+	0.7491	74.91%
Androgen receptor binding	+	0.7189	71.89%
Thyroid receptor binding	-	0.6466	64.66%
Glucocorticoid receptor binding	+	0.7782	77.82%
Aromatase binding	+	0.6030	60.30%
PPAR gamma	+	0.7853	78.53%
Honey bee toxicity	-	0.9023	90.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9662	96.62%

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	96.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.13%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.14%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.13%	90.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.73%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.68%	94.00%
CHEMBL4530	P00488	Coagulation factor XIII	84.89%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.52%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.17%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.89%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.96%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721044
• LOTUS: LTS0203962
• wikiData: Q104202059