Stemofuran R

Details

• Internal ID: 084340fa-b732-4419-b984-37c7fe9007a3
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3,5-dimethoxy-2,4-dimethylphenyl)-6-methoxy-1-benzofuran-4-ol
• InChI: InChI=1S/C19H20O5/c1-10-13(8-16(22-4)11(2)19(10)23-5)18-9-14-15(20)6-12(21-3)7-17(14)24-18/h6-9,20H,1-5H3
• InChI Key: YGZZMWPIMILKPS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:70132
• CHEMBL1807148
• Q27138472

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7665	76.65%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7197	71.97%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6270	62.70%
P-glycoprotein inhibitior	+	0.6118	61.18%
P-glycoprotein substrate	-	0.6913	69.13%
CYP3A4 substrate	+	0.5350	53.50%
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	+	0.7148	71.48%
CYP inhibitory promiscuity	+	0.8945	89.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.3796	37.96%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.6844	68.44%
Skin irritation	-	0.8089	80.89%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6102	61.02%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8884	88.84%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	+	0.8895	88.95%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	+	0.8092	80.92%
Glucocorticoid receptor binding	+	0.7550	75.50%
Aromatase binding	+	0.7926	79.26%
PPAR gamma	+	0.7776	77.76%
Honey bee toxicity	-	0.8438	84.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
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	96.88%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.70%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.16%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	93.59%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.01%	89.00%
CHEMBL2535	P11166	Glucose transporter	88.31%	98.75%
CHEMBL3194	P02766	Transthyretin	87.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.49%	99.17%
CHEMBL5747	Q92793	CREB-binding protein	84.67%	95.12%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.59%	97.21%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.54%	94.03%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.45%	93.65%
CHEMBL4208	P20618	Proteasome component C5	81.34%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	81.10%	93.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.91%	89.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.67%	96.95%

Plants that contains it

• Stemona aphylla

Cross-Links

• PubChem: 50994542
• LOTUS: LTS0129061
• wikiData: Q27138472