1-[4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]propan-1-one

Details

• Internal ID: 303b2821-7e18-4ec0-b4c5-e8a6f62e8a45
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-[4-[(E)-5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpent-4-enyl]furan-2-yl]propan-1-one
• InChI: InChI=1S/C24H28O4/c1-3-23(25)24-14-21(17-28-24)8-4-6-18(2)12-22-13-20(16-27-22)9-5-7-19-10-11-26-15-19/h10-17H,3-9H2,1-2H3/b18-12+
• InChI Key: LXIGHQROWFEFGN-LDADJPATSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₄
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.19875937 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.66
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	-	0.5508	55.08%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5120	51.20%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.7617	76.17%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8441	84.41%
P-glycoprotein inhibitior	+	0.8599	85.99%
P-glycoprotein substrate	-	0.6211	62.11%
CYP3A4 substrate	+	0.5633	56.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7861	78.61%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.7340	73.40%
CYP2C19 inhibition	-	0.6265	62.65%
CYP2D6 inhibition	-	0.8697	86.97%
CYP1A2 inhibition	+	0.6332	63.32%
CYP2C8 inhibition	+	0.6463	64.63%
CYP inhibitory promiscuity	+	0.5775	57.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4851	48.51%
Eye corrosion	-	0.9444	94.44%
Eye irritation	-	0.8316	83.16%
Skin irritation	-	0.5356	53.56%
Skin corrosion	-	0.9109	91.09%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8703	87.03%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6434	64.34%
skin sensitisation	-	0.5550	55.50%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8044	80.44%
Acute Oral Toxicity (c)	III	0.7381	73.81%
Estrogen receptor binding	+	0.6195	61.95%
Androgen receptor binding	+	0.6919	69.19%
Thyroid receptor binding	-	0.5415	54.15%
Glucocorticoid receptor binding	+	0.6718	67.18%
Aromatase binding	-	0.6123	61.23%
PPAR gamma	+	0.7510	75.10%
Honey bee toxicity	-	0.9314	93.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9247	92.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.82%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.98%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.06%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	85.08%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.07%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.00%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10619772
• LOTUS: LTS0242039
• wikiData: Q105158853