Stemofuran Q

Details

• Internal ID: 987ba0aa-2751-49c4-9a53-cd5cc36adf9f
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3-hydroxy-5-methoxy-2-methylphenyl)-6-methoxy-5-methyl-1-benzofuran-4-ol
• InChI: InChI=1S/C18H18O5/c1-9-12(5-11(21-3)6-14(9)19)16-7-13-17(23-16)8-15(22-4)10(2)18(13)20/h5-8,19-20H,1-4H3
• InChI Key: YGXXWCLUCUEPDE-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): 72.10 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEBI:70131
• Q27138471

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7964	79.64%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7809	78.09%
OATP2B1 inhibitior	-	0.5765	57.65%
OATP1B1 inhibitior	+	0.8787	87.87%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6435	64.35%
P-glycoprotein inhibitior	-	0.5053	50.53%
P-glycoprotein substrate	-	0.6477	64.77%
CYP3A4 substrate	+	0.5336	53.36%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.3733	37.33%
CYP3A4 inhibition	-	0.7291	72.91%
CYP2C9 inhibition	+	0.7899	78.99%
CYP2C19 inhibition	+	0.8208	82.08%
CYP2D6 inhibition	-	0.7292	72.92%
CYP1A2 inhibition	+	0.9214	92.14%
CYP2C8 inhibition	+	0.7500	75.00%
CYP inhibitory promiscuity	+	0.9345	93.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.3859	38.59%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.6951	69.51%
Skin irritation	-	0.8097	80.97%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4691	46.91%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9300	93.00%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8598	85.98%
Acute Oral Toxicity (c)	III	0.5339	53.39%
Estrogen receptor binding	+	0.9305	93.05%
Androgen receptor binding	+	0.7373	73.73%
Thyroid receptor binding	+	0.6992	69.92%
Glucocorticoid receptor binding	+	0.8235	82.35%
Aromatase binding	+	0.8145	81.45%
PPAR gamma	+	0.7803	78.03%
Honey bee toxicity	-	0.8729	87.29%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9587	95.87%

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	96.23%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.92%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.81%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.75%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.40%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.32%	96.21%
CHEMBL3194	P02766	Transthyretin	85.05%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.50%	85.14%
CHEMBL2581	P07339	Cathepsin D	81.92%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.75%	93.65%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL242	Q92731	Estrogen receptor beta	80.73%	98.35%
CHEMBL4208	P20618	Proteasome component C5	80.15%	90.00%

Plants that contains it

• Stemona aphylla

Cross-Links

• PubChem: 50994541
• LOTUS: LTS0137108
• wikiData: Q27138471