Scopranone Beta

Details

• Internal ID: 2499f2a4-ab2e-4e04-8af9-c3c8f106e441
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-ethyl-4-(2-ethylbutyl)-5-pent-2-en-3-ylfuran-3-one
• InChI: InChI=1S/C17H28O2/c1-6-12(7-2)11-14-16(18)15(10-5)19-17(14)13(8-3)9-4/h8,12,15H,6-7,9-11H2,1-5H3
• InChI Key: NYQPBYWILGDRPP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9500	95.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5611	56.11%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6300	63.00%
P-glycoprotein inhibitior	-	0.8557	85.57%
P-glycoprotein substrate	-	0.8897	88.97%
CYP3A4 substrate	-	0.5735	57.35%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.9359	93.59%
CYP2C9 inhibition	-	0.8994	89.94%
CYP2C19 inhibition	-	0.6467	64.67%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.6331	63.31%
CYP2C8 inhibition	-	0.9403	94.03%
CYP inhibitory promiscuity	-	0.5057	50.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5244	52.44%
Eye corrosion	-	0.8365	83.65%
Eye irritation	-	0.5979	59.79%
Skin irritation	+	0.5578	55.78%
Skin corrosion	-	0.9143	91.43%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7743	77.43%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.6116	61.16%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6161	61.61%
Acute Oral Toxicity (c)	III	0.7597	75.97%
Estrogen receptor binding	-	0.5605	56.05%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6442	64.42%
Glucocorticoid receptor binding	-	0.6182	61.82%
Aromatase binding	-	0.8042	80.42%
PPAR gamma	-	0.5865	58.65%
Honey bee toxicity	-	0.9073	90.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7691	76.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.76%	80.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.68%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.86%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591105
• LOTUS: LTS0268399
• wikiData: Q104193134