wettstein B

Details

• Internal ID: ced7da15-3d49-4d3e-96ff-1309b1e27971
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 4,9-dimethoxybenzo[f][1,3]benzodioxole
• InChI: InChI=1S/C13H12O4/c1-14-10-8-5-3-4-6-9(8)11(15-2)13-12(10)16-7-17-13/h3-6H,7H2,1-2H3
• InChI Key: TYUZNCUSMBTHNZ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1,4-dimethoxy-2,3-methylenedioxynaphthalene
• TYUZNCUSMBTHNZ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.8728	87.28%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6146	61.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9683	96.83%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6638	66.38%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.9732	97.32%
CYP3A4 substrate	-	0.6283	62.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3798	37.98%
CYP3A4 inhibition	+	0.8677	86.77%
CYP2C9 inhibition	+	0.9110	91.10%
CYP2C19 inhibition	+	0.9449	94.49%
CYP2D6 inhibition	+	0.9405	94.05%
CYP1A2 inhibition	+	0.8855	88.55%
CYP2C8 inhibition	-	0.8904	89.04%
CYP inhibitory promiscuity	+	0.9380	93.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Warning	0.4475	44.75%
Eye corrosion	-	0.9713	97.13%
Eye irritation	+	0.9388	93.88%
Skin irritation	-	0.7524	75.24%
Skin corrosion	-	0.9752	97.52%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4495	44.95%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.5477	54.77%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6494	64.94%
Acute Oral Toxicity (c)	III	0.6645	66.45%
Estrogen receptor binding	+	0.7082	70.82%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	-	0.5668	56.68%
Glucocorticoid receptor binding	-	0.6537	65.37%
Aromatase binding	-	0.6462	64.62%
PPAR gamma	-	0.6530	65.30%
Honey bee toxicity	-	0.9018	90.18%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.8500	85.00%
Fish aquatic toxicity	+	0.9123	91.23%

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	97.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.12%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.01%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.15%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.57%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.31%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.90%	82.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.22%	96.00%

Plants that contains it

• Pseudomarsupidium decipiens

Cross-Links

• PubChem: 12558262
• LOTUS: LTS0235091
• wikiData: Q105267748