2-[(1S,2S)-2-(5,6-dimethoxy-1-benzofuran-2-yl)-1,2-dimethylcyclobutyl]-5,6-dimethoxy-1-benzofuran

Details

• Internal ID: c930b0c2-efd7-46f5-bdda-f21d2ffe3f90
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-[(1S,2S)-2-(5,6-dimethoxy-1-benzofuran-2-yl)-1,2-dimethylcyclobutyl]-5,6-dimethoxy-1-benzofuran
• InChI: InChI=1S/C26H28O6/c1-25(23-11-15-9-19(27-3)21(29-5)13-17(15)31-23)7-8-26(25,2)24-12-16-10-20(28-4)22(30-6)14-18(16)32-24/h9-14H,7-8H2,1-6H3/t25-,26-/m1/s1
• InChI Key: FOBOWKZGEOSKGQ-CLJLJLNGSA-N
• Popularity: 2 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: 6.10
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 6
• 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	+	0.9938	99.38%
Caco-2	+	0.5701	57.01%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6020	60.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9131	91.31%
P-glycoprotein inhibitior	+	0.8403	84.03%
P-glycoprotein substrate	-	0.8200	82.00%
CYP3A4 substrate	-	0.5364	53.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4182	41.82%
CYP3A4 inhibition	+	0.7062	70.62%
CYP2C9 inhibition	-	0.7115	71.15%
CYP2C19 inhibition	-	0.6473	64.73%
CYP2D6 inhibition	-	0.8478	84.78%
CYP1A2 inhibition	-	0.5980	59.80%
CYP2C8 inhibition	-	0.7598	75.98%
CYP inhibitory promiscuity	+	0.6294	62.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Danger	0.3625	36.25%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.7463	74.63%
Skin irritation	-	0.7645	76.45%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8925	89.25%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6050	60.50%
Acute Oral Toxicity (c)	III	0.5522	55.22%
Estrogen receptor binding	+	0.8797	87.97%
Androgen receptor binding	+	0.7401	74.01%
Thyroid receptor binding	+	0.6444	64.44%
Glucocorticoid receptor binding	+	0.6053	60.53%
Aromatase binding	+	0.7343	73.43%
PPAR gamma	+	0.8176	81.76%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9746	97.46%

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	94.03%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.68%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.90%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.40%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.37%	85.30%
CHEMBL3706	P78536	ADAM17	84.09%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.55%	90.24%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.44%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.98%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.21%	94.75%

Plants that contains it

• Pojarkovia pojarkovae

Cross-Links

• PubChem: 11697820
• LOTUS: LTS0134179
• wikiData: Q104998672