4,6-Dimethyl-2,4,6-tri(5,6-dimethoxy-2-benzofuranyl)-1-heptene

Details

• Internal ID: 210bc413-f285-48eb-8440-8750ee3a9821
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[4,6-bis(5,6-dimethoxy-1-benzofuran-2-yl)-2,4-dimethylhept-6-en-2-yl]-5,6-dimethoxy-1-benzofuran
• InChI: InChI=1S/C39H42O9/c1-22(26-11-23-12-30(40-5)33(43-8)17-27(23)46-26)20-39(4,37-16-25-14-32(42-7)35(45-10)19-29(25)48-37)21-38(2,3)36-15-24-13-31(41-6)34(44-9)18-28(24)47-36/h11-19H,1,20-21H2,2-10H3
• InChI Key: IYMBLMVIOVFUPL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂O₉
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.28288291 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 9.71
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• Stenocephalin b
• RefChem:96665
• 2-(2,6-bis(5,6-dimethoxy-1-benzofuran-2-yl)-4,6-dimethylhept-1-en-4-yl)-5,6-dimethoxy-1-benzofuran

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	-	0.7358	73.58%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5497	54.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.9054	90.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9417	94.17%
P-glycoprotein inhibitior	+	0.8452	84.52%
P-glycoprotein substrate	+	0.5169	51.69%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	0.8068	80.68%
CYP2D6 substrate	-	0.6658	66.58%
CYP3A4 inhibition	+	0.8599	85.99%
CYP2C9 inhibition	+	0.5236	52.36%
CYP2C19 inhibition	+	0.7978	79.78%
CYP2D6 inhibition	-	0.7584	75.84%
CYP1A2 inhibition	+	0.6927	69.27%
CYP2C8 inhibition	+	0.5663	56.63%
CYP inhibitory promiscuity	+	0.9407	94.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Non-required	0.4224	42.24%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8074	80.74%
Skin irritation	-	0.7904	79.04%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.7408	74.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.8836	88.36%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.6034	60.34%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7672	76.72%
Acute Oral Toxicity (c)	III	0.5555	55.55%
Estrogen receptor binding	+	0.8327	83.27%
Androgen receptor binding	+	0.7816	78.16%
Thyroid receptor binding	+	0.6775	67.75%
Glucocorticoid receptor binding	+	0.7569	75.69%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.7459	74.59%
Honey bee toxicity	-	0.8322	83.22%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5651	56.51%
Fish aquatic toxicity	+	0.9966	99.66%

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	95.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.85%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.20%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.05%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.23%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.08%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	82.82%	93.18%

Plants that contains it

• Pojarkovia pojarkovae

Cross-Links

• PubChem: 129824374
• LOTUS: LTS0115302
• wikiData: Q105122815