7-methoxy-4-[7-methoxy-3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran-4-yl]-3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran

Details

• Internal ID: b4c1d60d-1495-49a4-985a-0ddfcb5bd049
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 7-methoxy-4-[7-methoxy-3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran-4-yl]-3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran
• SMILES (Canonical): CC=CCCC1=C(C(=C2C(=COC2=C1OC)C)C3=C4C(=COC4=C(C(=C3C)CCC=CC)OC)C)C
• SMILES (Isomeric): C/C=C/CCC1=C(C(=C2C(=C1OC)OC=C2C)C3=C4C(=C(C(=C3C)CC/C=C/C)OC)OC=C4C)C
• InChI: InChI=1S/C32H38O4/c1-9-11-13-15-23-21(5)27(25-19(3)17-35-31(25)29(23)33-7)28-22(6)24(16-14-12-10-2)30(34-8)32-26(28)20(4)18-36-32/h9-12,17-18H,13-16H2,1-8H3/b11-9+,12-10+
• InChI Key: FCNAAPMEAZOBQJ-WGDLNXRISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₄
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.27700969 g/mol
• Topological Polar Surface Area (TPSA): 44.70 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 9.11
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.5895	58.95%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7753	77.53%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9930	99.30%
P-glycoprotein inhibitior	+	0.9368	93.68%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3905	39.05%
CYP3A4 inhibition	+	0.5687	56.87%
CYP2C9 inhibition	+	0.5098	50.98%
CYP2C19 inhibition	+	0.6846	68.46%
CYP2D6 inhibition	-	0.7602	76.02%
CYP1A2 inhibition	+	0.6931	69.31%
CYP2C8 inhibition	+	0.6473	64.73%
CYP inhibitory promiscuity	+	0.9531	95.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Danger	0.5139	51.39%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8575	85.75%
Skin irritation	-	0.7659	76.59%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9099	90.99%
Micronuclear	-	0.6941	69.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8187	81.87%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8748	87.48%
Acute Oral Toxicity (c)	III	0.5797	57.97%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	+	0.6939	69.39%
Thyroid receptor binding	+	0.6481	64.81%
Glucocorticoid receptor binding	+	0.8110	81.10%
Aromatase binding	+	0.5326	53.26%
PPAR gamma	+	0.6542	65.42%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9829	98.29%

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	94.34%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.35%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.40%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.88%	96.00%
CHEMBL240	Q12809	HERG	84.87%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.12%	90.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.09%	94.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.97%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	81.84%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.39%	95.56%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 102094449
• LOTUS: LTS0033799
• wikiData: Q104993232