2-[4-(5,6-Dimethoxy-1-benzofuran-2-yl)-2-methylpent-3-en-2-yl]-5,6-dimethoxy-1-benzofuran

Details

• Internal ID: 2f85ddd9-1e4b-4e95-9f66-52b3ac50f7e6
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[4-(5,6-dimethoxy-1-benzofuran-2-yl)-2-methylpent-3-en-2-yl]-5,6-dimethoxy-1-benzofuran
• SMILES (Canonical): CC(=CC(C)(C)C1=CC2=CC(=C(C=C2O1)OC)OC)C3=CC4=CC(=C(C=C4O3)OC)OC
• SMILES (Isomeric): CC(=CC(C)(C)C1=CC2=CC(=C(C=C2O1)OC)OC)C3=CC4=CC(=C(C=C4O3)OC)OC
• InChI: InChI=1S/C26H28O6/c1-15(18-8-16-9-21(27-4)23(29-6)12-19(16)31-18)14-26(2,3)25-11-17-10-22(28-5)24(30-7)13-20(17)32-25/h8-14H,1-7H3
• InChI Key: RZPCJEKDXNGREE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₆
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.18858861 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.59
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.5347	53.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6516	65.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9695	96.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9042	90.42%
P-glycoprotein inhibitior	+	0.8534	85.34%
P-glycoprotein substrate	-	0.6411	64.11%
CYP3A4 substrate	-	0.5205	52.05%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.7293	72.93%
CYP3A4 inhibition	+	0.8773	87.73%
CYP2C9 inhibition	-	0.6044	60.44%
CYP2C19 inhibition	+	0.8816	88.16%
CYP2D6 inhibition	-	0.6723	67.23%
CYP1A2 inhibition	+	0.7954	79.54%
CYP2C8 inhibition	-	0.5960	59.60%
CYP inhibitory promiscuity	+	0.9589	95.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9408	94.08%
Carcinogenicity (trinary)	Danger	0.4805	48.05%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.5352	53.52%
Skin irritation	-	0.7941	79.41%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.9029	90.29%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5216	52.16%
skin sensitisation	-	0.6488	64.88%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8059	80.59%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	+	0.8973	89.73%
Androgen receptor binding	+	0.6318	63.18%
Thyroid receptor binding	+	0.7342	73.42%
Glucocorticoid receptor binding	+	0.7918	79.18%
Aromatase binding	+	0.8025	80.25%
PPAR gamma	+	0.8093	80.93%
Honey bee toxicity	-	0.7965	79.65%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9874	98.74%

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	95.79%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.06%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.78%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.38%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.80%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.32%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	86.94%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.11%	89.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.33%	95.50%

Plants that contains it

• Ligularia veitchiana

Cross-Links

• PubChem: 162898442
• LOTUS: LTS0020568
• wikiData: Q105248509