Stemofuran L

Details

• Internal ID: 457d9bb3-3a9e-41f8-8e08-8cb8f0d47dbc
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 3-(1-benzofuran-2-yl)-5-methoxy-2,6-dimethylphenol
• SMILES (Canonical): CC1=C(C(=C(C=C1C2=CC3=CC=CC=C3O2)OC)C)O
• SMILES (Isomeric): CC1=C(C(=C(C=C1C2=CC3=CC=CC=C3O2)OC)C)O
• InChI: InChI=1S/C17H16O3/c1-10-13(9-15(19-3)11(2)17(10)18)16-8-12-6-4-5-7-14(12)20-16/h4-9,18H,1-3H3
• InChI Key: DFBVNNOFXIGFCS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₃
• Molecular Weight: 268.31 g/mol
• Exact Mass: 268.109944368 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEBI:70407
• Q27138746

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7505	75.05%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7654	76.54%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7620	76.20%
P-glycoprotein inhibitior	+	0.6362	63.62%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	+	0.5112	51.12%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3733	37.33%
CYP3A4 inhibition	-	0.8298	82.98%
CYP2C9 inhibition	+	0.6540	65.40%
CYP2C19 inhibition	+	0.8262	82.62%
CYP2D6 inhibition	-	0.8744	87.44%
CYP1A2 inhibition	+	0.9327	93.27%
CYP2C8 inhibition	+	0.7783	77.83%
CYP inhibitory promiscuity	+	0.8874	88.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8408	84.08%
Carcinogenicity (trinary)	Danger	0.3470	34.70%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7791	77.91%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4362	43.62%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.6310	63.10%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7943	79.43%
Acute Oral Toxicity (c)	III	0.5940	59.40%
Estrogen receptor binding	+	0.9334	93.34%
Androgen receptor binding	+	0.7735	77.35%
Thyroid receptor binding	+	0.7207	72.07%
Glucocorticoid receptor binding	+	0.8501	85.01%
Aromatase binding	+	0.8582	85.82%
PPAR gamma	+	0.8114	81.14%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6652	66.52%
Fish aquatic toxicity	+	0.9443	94.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.78%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.21%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.12%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.35%	99.15%
CHEMBL2535	P11166	Glucose transporter	81.87%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.57%	96.00%

Plants that contains it

• Stemona curtisii

Cross-Links

• PubChem: 50900045
• LOTUS: LTS0051002
• wikiData: Q27138746