Stemofuran P

Details

• Internal ID: dbdb9421-da20-4c65-8cf3-70ca696258b3
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3,5-dimethoxy-2-methylphenyl)-6-methoxy-1-benzofuran-4-ol
• InChI: InChI=1S/C18H18O5/c1-10-13(5-11(20-2)7-16(10)22-4)18-9-14-15(19)6-12(21-3)8-17(14)23-18/h5-9,19H,1-4H3
• InChI Key: LVVYOWMHRJEABT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• RefChem:185512
• 2-(3,5-dimethoxy-2-methylphenyl)-6-methoxy-1-benzofuran-4-ol
• 1259502-02-7
• CHEMBL1807147
• CHEBI:70130
• Q27138470

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7583	75.83%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7197	71.97%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7346	73.46%
P-glycoprotein inhibitior	+	0.6632	66.32%
P-glycoprotein substrate	-	0.7555	75.55%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3733	37.33%
CYP3A4 inhibition	-	0.6731	67.31%
CYP2C9 inhibition	+	0.6827	68.27%
CYP2C19 inhibition	+	0.8021	80.21%
CYP2D6 inhibition	-	0.8277	82.77%
CYP1A2 inhibition	+	0.9325	93.25%
CYP2C8 inhibition	+	0.6704	67.04%
CYP inhibitory promiscuity	+	0.8945	89.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.3796	37.96%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.6422	64.22%
Skin irritation	-	0.8089	80.89%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5443	54.43%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	-	0.7208	72.08%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7889	78.89%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	+	0.9298	92.98%
Androgen receptor binding	+	0.7074	70.74%
Thyroid receptor binding	+	0.8057	80.57%
Glucocorticoid receptor binding	+	0.7537	75.37%
Aromatase binding	+	0.8452	84.52%
PPAR gamma	+	0.7790	77.90%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9560	95.60%

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	95.82%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.86%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.57%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.54%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	88.27%	98.35%
CHEMBL3194	P02766	Transthyretin	86.51%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.30%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.57%	85.14%
CHEMBL2535	P11166	Glucose transporter	85.38%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.62%	92.94%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	81.41%	93.31%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.55%	93.65%

Plants that contains it

• Stemona aphylla

Cross-Links

• PubChem: 50994540
• LOTUS: LTS0225836
• wikiData: Q27138470