Stemofuran M

Details

• Internal ID: b32fe3f2-a5cc-4a6d-9e17-0ddd60db634b
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3-hydroxy-5-methoxy-2-methylphenyl)-6-methoxy-1-benzofuran-4-ol
• InChI: InChI=1S/C17H16O5/c1-9-12(4-10(20-2)5-14(9)18)17-8-13-15(19)6-11(21-3)7-16(13)22-17/h4-8,18-19H,1-3H3
• InChI Key: SVJMXXOFWBJHRJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• RefChem:185509
• 2-(3-hydroxy-5-methoxy-2-methylphenyl)-6-methoxy-1-benzofuran-4-ol
• 1259501-99-9
• CHEMBL1807146
• CHEBI:70127
• Q27138467

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.7027	70.27%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7809	78.09%
OATP2B1 inhibitior	-	0.5755	57.55%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6282	62.82%
P-glycoprotein inhibitior	-	0.5184	51.84%
P-glycoprotein substrate	-	0.8273	82.73%
CYP3A4 substrate	-	0.5057	50.57%
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	+	0.5319	53.19%
CYP inhibitory promiscuity	+	0.9345	93.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Danger	0.3859	38.59%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.7863	78.63%
Skin irritation	-	0.8097	80.97%
Skin corrosion	-	0.9729	97.29%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4794	47.94%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.7208	72.08%
skin sensitisation	-	0.9300	93.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7775	77.75%
Acute Oral Toxicity (c)	III	0.5339	53.39%
Estrogen receptor binding	+	0.9051	90.51%
Androgen receptor binding	+	0.8098	80.98%
Thyroid receptor binding	+	0.7155	71.55%
Glucocorticoid receptor binding	+	0.8534	85.34%
Aromatase binding	+	0.8117	81.17%
PPAR gamma	+	0.7795	77.95%
Honey bee toxicity	-	0.8889	88.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.01%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.48%	94.00%
CHEMBL242	Q92731	Estrogen receptor beta	92.25%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.71%	93.65%
CHEMBL2581	P07339	Cathepsin D	83.77%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	83.55%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.91%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.87%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	81.77%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.57%	99.17%
CHEMBL3194	P02766	Transthyretin	81.55%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.20%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.67%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.37%	94.73%

Plants that contains it

• Stemona aphylla

Cross-Links

• PubChem: 50994475
• LOTUS: LTS0225434
• wikiData: Q27138467