[2-[3-[5-(Furan-3-yl)-2-oxooxolan-3-yl]butyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate

Details

• Internal ID: 8916036f-3306-4d9d-9ab8-bcc5435c9b76
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: [2-[3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl]-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2C(C1(C)CCC(C)C3CC(OC3=O)C4=COC=C4)(O2)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1CCC2C(C1(C)CCC(C)C3CC(OC3=O)C4=COC=C4)(O2)C
• InChI: InChI=1S/C25H34O6/c1-6-15(2)22(26)30-20-7-8-21-25(5,31-21)24(20,4)11-9-16(3)18-13-19(29-23(18)27)17-10-12-28-14-17/h6,10,12,14,16,18-21H,7-9,11,13H2,1-5H3
• InChI Key: IQWVYHNJJAJYJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₆
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.23553880 g/mol
• Topological Polar Surface Area (TPSA): 78.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.14
• H-Bond Acceptor: 6
• 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	+	0.9883	98.83%
Caco-2	-	0.6197	61.97%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7394	73.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7548	75.48%
OATP1B3 inhibitior	+	0.8863	88.63%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9222	92.22%
P-glycoprotein inhibitior	+	0.7568	75.68%
P-glycoprotein substrate	+	0.5625	56.25%
CYP3A4 substrate	+	0.6749	67.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8912	89.12%
CYP3A4 inhibition	-	0.5752	57.52%
CYP2C9 inhibition	-	0.7467	74.67%
CYP2C19 inhibition	-	0.7418	74.18%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.6231	62.31%
CYP2C8 inhibition	-	0.6324	63.24%
CYP inhibitory promiscuity	-	0.7331	73.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9469	94.69%
Skin irritation	-	0.6357	63.57%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8763	87.63%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.7178	71.78%
skin sensitisation	-	0.7898	78.98%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6392	63.92%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5870	58.70%
Acute Oral Toxicity (c)	III	0.3675	36.75%
Estrogen receptor binding	+	0.9068	90.68%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	+	0.6630	66.30%
Glucocorticoid receptor binding	+	0.8277	82.77%
Aromatase binding	+	0.7223	72.23%
PPAR gamma	+	0.6574	65.74%
Honey bee toxicity	-	0.7668	76.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.89%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.36%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.17%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.11%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.22%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.72%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.66%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.16%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.54%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.50%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.06%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.04%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.00%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.41%	93.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.82%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.20%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.93%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.68%	92.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.49%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.32%	91.07%

Plants that contains it

• Microglossa pyrifolia

Cross-Links

• PubChem: 162988355
• LOTUS: LTS0031132
• wikiData: Q105118670