5'-(Furan-3-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione

Details

• Internal ID: 5f1e8354-c2e5-4862-8eeb-99332f007c95
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5'-(furan-3-yl)-4,10-dimethylspiro[2-oxatricyclo[6.3.1.04,12]dodec-8(12)-ene-9,3'-oxolane]-2',3-dione
• InChI: InChI=1S/C20H22O5/c1-11-8-14-16-13(4-3-6-19(16,2)17(21)24-14)20(11)9-15(25-18(20)22)12-5-7-23-10-12/h5,7,10-11,14-15H,3-4,6,8-9H2,1-2H3
• InChI Key: FEOANYGAJPRFDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7061	70.61%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7750	77.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7589	75.89%
OATP1B3 inhibitior	+	0.9129	91.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5758	57.58%
P-glycoprotein inhibitior	-	0.5827	58.27%
P-glycoprotein substrate	-	0.7369	73.69%
CYP3A4 substrate	+	0.6207	62.07%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7789	77.89%
CYP3A4 inhibition	+	0.5931	59.31%
CYP2C9 inhibition	-	0.8754	87.54%
CYP2C19 inhibition	-	0.8910	89.10%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.6069	60.69%
CYP2C8 inhibition	-	0.6542	65.42%
CYP inhibitory promiscuity	-	0.7774	77.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4246	42.46%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9688	96.88%
Skin irritation	-	0.5528	55.28%
Skin corrosion	-	0.8511	85.11%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8082	80.82%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	III	0.3616	36.16%
Estrogen receptor binding	+	0.7911	79.11%
Androgen receptor binding	+	0.5518	55.18%
Thyroid receptor binding	-	0.5599	55.99%
Glucocorticoid receptor binding	+	0.7758	77.58%
Aromatase binding	+	0.6727	67.27%
PPAR gamma	-	0.5344	53.44%
Honey bee toxicity	-	0.7818	78.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
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
CHEMBL3137262	O60341	LSD1/CoREST complex	94.28%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.24%	93.40%
CHEMBL2039	P27338	Monoamine oxidase B	84.99%	92.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.90%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	83.55%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.39%	96.09%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	81.86%	92.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162930187
• LOTUS: LTS0071205
• wikiData: Q104994079