2-[5-(Furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-enyl]-4-methylfuran

Details

• Internal ID: daa17fbb-0cb9-4ffc-8483-680b7220ddcd
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-[5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-enyl]-4-methylfuran
• SMILES (Canonical): CC1=COC(=C1)CC(=CC(CC2=COC=C2)OCCC(C)C)C
• SMILES (Isomeric): CC1=COC(=C1)CC(=CC(CC2=COC=C2)OCCC(C)C)C
• InChI: InChI=1S/C20H28O3/c1-15(2)5-8-22-20(12-18-6-7-21-14-18)10-16(3)9-19-11-17(4)13-23-19/h6-7,10-11,13-15,20H,5,8-9,12H2,1-4H3
• InChI Key: UHBCSVJPABVUGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.34
• H-Bond Acceptor: 3
• 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	+	0.9936	99.36%
Caco-2	+	0.8194	81.94%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6734	67.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8244	82.44%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5803	58.03%
P-glycoprotein inhibitior	+	0.6203	62.03%
P-glycoprotein substrate	-	0.6940	69.40%
CYP3A4 substrate	+	0.5715	57.15%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7107	71.07%
CYP3A4 inhibition	-	0.6393	63.93%
CYP2C9 inhibition	-	0.7022	70.22%
CYP2C19 inhibition	-	0.6361	63.61%
CYP2D6 inhibition	-	0.8350	83.50%
CYP1A2 inhibition	-	0.5542	55.42%
CYP2C8 inhibition	+	0.4663	46.63%
CYP inhibitory promiscuity	+	0.5671	56.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.5329	53.29%
Eye corrosion	-	0.9578	95.78%
Eye irritation	-	0.9629	96.29%
Skin irritation	-	0.7327	73.27%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9224	92.24%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.5321	53.21%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5047	50.47%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6654	66.54%
Acute Oral Toxicity (c)	III	0.8027	80.27%
Estrogen receptor binding	+	0.6393	63.93%
Androgen receptor binding	-	0.5515	55.15%
Thyroid receptor binding	+	0.5515	55.15%
Glucocorticoid receptor binding	+	0.6640	66.40%
Aromatase binding	+	0.5856	58.56%
PPAR gamma	+	0.7463	74.63%
Honey bee toxicity	-	0.8664	86.64%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	96.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.00%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.71%	99.17%
CHEMBL3837	P07711	Cathepsin L	90.01%	96.61%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.60%	89.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.70%	93.65%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.23%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.67%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.80%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.15%	95.50%

Plants that contains it

• Ursinia sericea

Cross-Links

• PubChem: 162995640
• LOTUS: LTS0252537
• wikiData: Q105272690