(E)-3-[4-[5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpentyl]furan-2-yl]-2-methylprop-2-enoic acid

Details

• Internal ID: a5195a5a-d754-4e37-b7bc-d87f2f685e07
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (E)-3-[4-[5-[4-[3-(furan-3-yl)propyl]furan-2-yl]-4-methylpentyl]furan-2-yl]-2-methylprop-2-enoic acid
• InChI: InChI=1S/C25H30O5/c1-18(5-3-7-21-14-24(30-17-21)12-19(2)25(26)27)11-23-13-22(16-29-23)8-4-6-20-9-10-28-15-20/h9-10,12-18H,3-8,11H2,1-2H3,(H,26,27)/b19-12+
• InChI Key: GJHLDIQOIDVSCS-XDHOZWIPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₅
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.33
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	-	0.6829	68.29%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6452	64.52%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.7886	78.86%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8874	88.74%
P-glycoprotein inhibitior	+	0.8085	80.85%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5693	56.93%
CYP2C9 substrate	+	0.6017	60.17%
CYP2D6 substrate	-	0.8937	89.37%
CYP3A4 inhibition	-	0.6830	68.30%
CYP2C9 inhibition	-	0.8361	83.61%
CYP2C19 inhibition	-	0.8285	82.85%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	-	0.5402	54.02%
CYP2C8 inhibition	-	0.6147	61.47%
CYP inhibitory promiscuity	-	0.8336	83.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.6076	60.76%
Eye corrosion	-	0.9623	96.23%
Eye irritation	-	0.9142	91.42%
Skin irritation	-	0.6304	63.04%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7778	77.78%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7266	72.66%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7997	79.97%
Acute Oral Toxicity (c)	III	0.7606	76.06%
Estrogen receptor binding	+	0.6445	64.45%
Androgen receptor binding	+	0.7750	77.50%
Thyroid receptor binding	-	0.4927	49.27%
Glucocorticoid receptor binding	+	0.7884	78.84%
Aromatase binding	-	0.5821	58.21%
PPAR gamma	+	0.7810	78.10%
Honey bee toxicity	-	0.9037	90.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.13%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.44%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.19%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.38%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.64%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.77%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.36%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.24%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	86.56%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.86%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11795844
• LOTUS: LTS0258706
• wikiData: Q105009390