9-Methoxy-3,8-dimethylbenzo[f][1]benzofuran-4-carbaldehyde

Details

• Internal ID: 268ffadb-9eb5-4def-be97-9837ceee2205
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 9-methoxy-3,8-dimethylbenzo[f][1]benzofuran-4-carbaldehyde
• InChI: InChI=1S/C16H14O3/c1-9-5-4-6-11-12(7-17)14-10(2)8-19-16(14)15(18-3)13(9)11/h4-8H,1-3H3
• InChI Key: NXQFXDMSAJSIQJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7623	76.23%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6872	68.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4920	49.20%
P-glycoprotein inhibitior	-	0.7408	74.08%
P-glycoprotein substrate	-	0.8890	88.90%
CYP3A4 substrate	+	0.5611	56.11%
CYP2C9 substrate	-	0.8249	82.49%
CYP2D6 substrate	-	0.7454	74.54%
CYP3A4 inhibition	-	0.5887	58.87%
CYP2C9 inhibition	-	0.7245	72.45%
CYP2C19 inhibition	+	0.7609	76.09%
CYP2D6 inhibition	-	0.7796	77.96%
CYP1A2 inhibition	+	0.9697	96.97%
CYP2C8 inhibition	+	0.4692	46.92%
CYP inhibitory promiscuity	+	0.7913	79.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9310	93.10%
Carcinogenicity (trinary)	Warning	0.5156	51.56%
Eye corrosion	-	0.9286	92.86%
Eye irritation	+	0.6664	66.64%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	+	0.7146	71.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.3802	38.02%
Micronuclear	+	0.7274	72.74%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7817	78.17%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7946	79.46%
Acute Oral Toxicity (c)	II	0.4498	44.98%
Estrogen receptor binding	+	0.7496	74.96%
Androgen receptor binding	+	0.6231	62.31%
Thyroid receptor binding	+	0.6251	62.51%
Glucocorticoid receptor binding	+	0.6833	68.33%
Aromatase binding	+	0.7405	74.05%
PPAR gamma	+	0.5864	58.64%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8963	89.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.19%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.46%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.37%	98.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.33%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.38%	94.00%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	86.39%	90.75%
CHEMBL4302	P08183	P-glycoprotein 1	85.99%	92.98%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.03%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.83%	86.33%

Plants that contains it

• Psacalium decompositum

Cross-Links

• PubChem: 15560152
• LOTUS: LTS0102284
• wikiData: Q105187294