Stemofuran K

Details

• Internal ID: b705b4d9-ded5-40cd-a45d-d89a37feba37
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 3-(1-benzofuran-2-yl)-5-methoxy-2,4,6-trimethylphenol
• SMILES (Canonical): CC1=C(C(=C(C(=C1O)C)OC)C)C2=CC3=CC=CC=C3O2
• SMILES (Isomeric): CC1=C(C(=C(C(=C1O)C)OC)C)C2=CC3=CC=CC=C3O2
• InChI: InChI=1S/C18H18O3/c1-10-16(11(2)18(20-4)12(3)17(10)19)15-9-13-7-5-6-8-14(13)21-15/h5-9,19H,1-4H3
• InChI Key: GNIVXBUUCHPMOA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.125594432 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEBI:70410
• CHEMBL1642208
• Q27138749
• 3-(1-benzofuran-2-yl)-5-methoxy-2,4,6-trimethylphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.5998	59.98%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7654	76.54%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4745	47.45%
P-glycoprotein inhibitior	+	0.5864	58.64%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	+	0.5107	51.07%
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	+	0.7414	74.14%
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	+	0.5658	56.58%
Skin irritation	-	0.7791	77.91%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4796	47.96%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8749	87.49%
Acute Oral Toxicity (c)	III	0.5940	59.40%
Estrogen receptor binding	+	0.8483	84.83%
Androgen receptor binding	+	0.8182	81.82%
Thyroid receptor binding	+	0.6388	63.88%
Glucocorticoid receptor binding	+	0.7656	76.56%
Aromatase binding	+	0.8101	81.01%
PPAR gamma	+	0.7716	77.16%
Honey bee toxicity	-	0.9498	94.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.42%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.51%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.89%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%

Plants that contains it

• Stemona collinsae
• Stemona curtisii

Cross-Links

• PubChem: 10891313
• LOTUS: LTS0008646
• wikiData: Q27138749