2-[5-(5,6-Dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran

Details

• Internal ID: 3ee6d0e1-2bbf-481f-b6fb-74c22dc82235
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran
• SMILES (Canonical): CC1(CCC(O1)(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
• SMILES (Isomeric): CC1(CCC(O1)(C)C2=CC3=CC(=C(C=C3O2)OC)OC)C4=CC5=CC(=C(C=C5O4)OC)OC
• InChI: InChI=1S/C26H28O7/c1-25(23-11-15-9-19(27-3)21(29-5)13-17(15)31-23)7-8-26(2,33-25)24-12-16-10-20(28-4)22(30-6)14-18(16)32-24/h9-14H,7-8H2,1-6H3
• InChI Key: HCGBJFMVVXYYQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₇
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.18350323 g/mol
• Topological Polar Surface Area (TPSA): 72.40 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 6.15
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.5568	55.68%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6126	61.26%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8076	80.76%
P-glycoprotein inhibitior	+	0.8104	81.04%
P-glycoprotein substrate	-	0.8172	81.72%
CYP3A4 substrate	-	0.5127	51.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4276	42.76%
CYP3A4 inhibition	-	0.5406	54.06%
CYP2C9 inhibition	-	0.8041	80.41%
CYP2C19 inhibition	-	0.7675	76.75%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.6176	61.76%
CYP2C8 inhibition	-	0.6088	60.88%
CYP inhibitory promiscuity	+	0.5243	52.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.3798	37.98%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.7657	76.57%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9191	91.91%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8494	84.94%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5034	50.34%
skin sensitisation	-	0.8690	86.90%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5596	55.96%
Acute Oral Toxicity (c)	III	0.5347	53.47%
Estrogen receptor binding	+	0.8682	86.82%
Androgen receptor binding	+	0.7035	70.35%
Thyroid receptor binding	+	0.6931	69.31%
Glucocorticoid receptor binding	+	0.7219	72.19%
Aromatase binding	+	0.7351	73.51%
PPAR gamma	+	0.8081	80.81%
Honey bee toxicity	-	0.8988	89.88%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9517	95.17%

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	94.19%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.71%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.09%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.40%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.13%	85.30%
CHEMBL3706	P78536	ADAM17	85.16%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.52%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.88%	85.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.51%	94.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.01%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.60%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.56%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.13%	90.24%

Plants that contains it

• Pojarkovia pojarkovae

Cross-Links

• PubChem: 73046084
• LOTUS: LTS0238469
• wikiData: Q105025677