(E)-7-(furan-3-yl)-4-methyl-1-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]hept-4-en-2-one

Details

• Internal ID: 7c8a6cd0-e4da-4115-9f13-f15ea5e1d5c1
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (E)-7-(furan-3-yl)-4-methyl-1-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]hept-4-en-2-one
• SMILES (Canonical): CC(=CCCC1=COC=C1)CC(=O)CC2(CCCC3=C2OC=C3)C
• SMILES (Isomeric): C/C(=C\CCC1=COC=C1)/CC(=O)C[C@@]2(CCCC3=C2OC=C3)C
• InChI: InChI=1S/C21H26O3/c1-16(5-3-6-17-8-11-23-15-17)13-19(22)14-21(2)10-4-7-18-9-12-24-20(18)21/h5,8-9,11-12,15H,3-4,6-7,10,13-14H2,1-2H3/b16-5+/t21-/m0/s1
• InChI Key: NQLMQSZWWCKWNA-CWFRJLDNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.40
• H-Bond Acceptor: 3
• 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	+	0.9969	99.69%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5620	56.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7542	75.42%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9472	94.72%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6893	68.93%
CYP3A4 substrate	+	0.6259	62.59%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.7363	73.63%
CYP3A4 inhibition	-	0.7020	70.20%
CYP2C9 inhibition	-	0.7637	76.37%
CYP2C19 inhibition	-	0.6776	67.76%
CYP2D6 inhibition	-	0.8779	87.79%
CYP1A2 inhibition	+	0.5893	58.93%
CYP2C8 inhibition	-	0.6039	60.39%
CYP inhibitory promiscuity	+	0.5887	58.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5721	57.21%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.8735	87.35%
Skin irritation	-	0.6836	68.36%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.6498	64.98%
Human Ether-a-go-go-Related Gene inhibition	+	0.8877	88.77%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5254	52.54%
skin sensitisation	+	0.4834	48.34%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7729	77.29%
Acute Oral Toxicity (c)	III	0.5824	58.24%
Estrogen receptor binding	+	0.6035	60.35%
Androgen receptor binding	+	0.5785	57.85%
Thyroid receptor binding	+	0.5876	58.76%
Glucocorticoid receptor binding	+	0.6015	60.15%
Aromatase binding	+	0.6478	64.78%
PPAR gamma	+	0.7051	70.51%
Honey bee toxicity	-	0.7553	75.53%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.19%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.40%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.90%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.43%	94.73%
CHEMBL233	P35372	Mu opioid receptor	80.34%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163042852
• LOTUS: LTS0150982
• wikiData: Q105183955