Beijinchrome A

Details

• Internal ID: 953fe65c-a469-4426-b62f-8f7468da2a1e
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1-(3,4-dihydroxy-5-methoxynaphthalen-2-yl)propan-2-one
• SMILES (Canonical): CC(=O)CC1=C(C(=C2C(=C1)C=CC=C2OC)O)O
• SMILES (Isomeric): CC(=O)CC1=C(C(=C2C(=C1)C=CC=C2OC)O)O
• InChI: InChI=1S/C14H14O4/c1-8(15)6-10-7-9-4-3-5-11(18-2)12(9)14(17)13(10)16/h3-5,7,16-17H,6H2,1-2H3
• InChI Key: WGCOQMXYUCWIHL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 4
• 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	+	0.9698	96.98%
Caco-2	+	0.6850	68.50%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7784	77.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7245	72.45%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.8182	81.82%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	+	0.3724	37.24%
CYP3A4 inhibition	-	0.7138	71.38%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	-	0.5860	58.60%
CYP2D6 inhibition	-	0.6939	69.39%
CYP1A2 inhibition	+	0.9354	93.54%
CYP2C8 inhibition	+	0.4862	48.62%
CYP inhibitory promiscuity	-	0.7349	73.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9020	90.20%
Carcinogenicity (trinary)	Non-required	0.5469	54.69%
Eye corrosion	-	0.9863	98.63%
Eye irritation	+	0.6482	64.82%
Skin irritation	-	0.7241	72.41%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5923	59.23%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8395	83.95%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5633	56.33%
Acute Oral Toxicity (c)	III	0.5263	52.63%
Estrogen receptor binding	+	0.8467	84.67%
Androgen receptor binding	+	0.5841	58.41%
Thyroid receptor binding	-	0.5890	58.90%
Glucocorticoid receptor binding	+	0.8522	85.22%
Aromatase binding	-	0.4937	49.37%
PPAR gamma	+	0.5505	55.05%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9755	97.55%

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	97.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.22%	94.00%
CHEMBL2535	P11166	Glucose transporter	91.49%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	91.19%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.46%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.44%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.30%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.36%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.96%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682821
• LOTUS: LTS0027304
• wikiData: Q105304356