3-Benzofuranmethanol, 5-methoxy-6-methyl-, 3-acetate

Details

• Internal ID: 89b8ecd7-dfb4-4785-a6e6-bb360ffbc49d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (5-methoxy-6-methyl-1-benzofuran-3-yl)methyl acetate
• InChI: InChI=1S/C13H14O4/c1-8-4-13-11(5-12(8)15-3)10(7-17-13)6-16-9(2)14/h4-5,7H,6H2,1-3H3
• InChI Key: KIGOCQZJNMJXKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• DTXSID101218784
• 3-Benzofuranmethanol, 5-methoxy-6-methyl-, 3-acetate
• 104104-51-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7275	72.75%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6173	61.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6243	62.43%
P-glycoprotein inhibitior	-	0.8559	85.59%
P-glycoprotein substrate	-	0.8953	89.53%
CYP3A4 substrate	+	0.5213	52.13%
CYP2C9 substrate	+	0.6063	60.63%
CYP2D6 substrate	-	0.8022	80.22%
CYP3A4 inhibition	-	0.8191	81.91%
CYP2C9 inhibition	+	0.5449	54.49%
CYP2C19 inhibition	+	0.6209	62.09%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	+	0.8981	89.81%
CYP2C8 inhibition	-	0.6026	60.26%
CYP inhibitory promiscuity	+	0.6488	64.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9555	95.55%
Eye irritation	+	0.5890	58.90%
Skin irritation	-	0.8066	80.66%
Skin corrosion	-	0.9812	98.12%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3858	38.58%
Micronuclear	-	0.5467	54.67%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.7696	76.96%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6181	61.81%
Acute Oral Toxicity (c)	III	0.4634	46.34%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5293	52.93%
Thyroid receptor binding	-	0.7636	76.36%
Glucocorticoid receptor binding	-	0.5346	53.46%
Aromatase binding	+	0.6210	62.10%
PPAR gamma	-	0.7206	72.06%
Honey bee toxicity	-	0.8989	89.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9794	97.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.36%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.22%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.93%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.20%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.70%	92.62%
CHEMBL2581	P07339	Cathepsin D	83.16%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.21%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.39%	97.28%

Plants that contains it

• Schizogyne glaberrima

Cross-Links

• PubChem: 163192810
• LOTUS: LTS0109527
• wikiData: Q105141498