Scopranone C

Details

• Internal ID: e3a5964a-879e-4187-9206-e833679a2798
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 4-(2-ethylbutyl)-2-hydroxy-2-(1-hydroxyethyl)-5-pent-2-en-3-ylfuran-3-one
• InChI: InChI=1S/C17H28O4/c1-6-12(7-2)10-14-15(13(8-3)9-4)21-17(20,11(5)18)16(14)19/h8,11-12,18,20H,6-7,9-10H2,1-5H3
• InChI Key: PQBMCFDITKPAFG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8915	89.15%
Caco-2	+	0.7829	78.29%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6501	65.01%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7203	72.03%
P-glycoprotein inhibitior	-	0.8921	89.21%
P-glycoprotein substrate	-	0.9063	90.63%
CYP3A4 substrate	-	0.5534	55.34%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.8314	83.14%
CYP2C9 inhibition	-	0.7374	73.74%
CYP2C19 inhibition	-	0.5978	59.78%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.7246	72.46%
CYP2C8 inhibition	-	0.9243	92.43%
CYP inhibitory promiscuity	-	0.7376	73.76%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5727	57.27%
Eye corrosion	-	0.9658	96.58%
Eye irritation	-	0.7759	77.59%
Skin irritation	-	0.5581	55.81%
Skin corrosion	-	0.9081	90.81%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6892	68.92%
skin sensitisation	-	0.7401	74.01%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5440	54.40%
Acute Oral Toxicity (c)	III	0.5116	51.16%
Estrogen receptor binding	-	0.4946	49.46%
Androgen receptor binding	+	0.5207	52.07%
Thyroid receptor binding	+	0.6832	68.32%
Glucocorticoid receptor binding	+	0.7068	70.68%
Aromatase binding	-	0.7073	70.73%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9445	94.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9623	96.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.09%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.97%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.08%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.41%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.15%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.19%	94.45%
CHEMBL4072	P07858	Cathepsin B	82.06%	93.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.90%	92.88%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.06%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591106
• LOTUS: LTS0038040
• wikiData: Q104195198