Fusopoltide E

Details

• Internal ID: d311a805-25d6-44dc-9d05-f8b2e2b40662
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1S,3bS,6aR,7R)-1-[(1R)-1-hydroxyethyl]-7-methoxy-1,3b,4,5,6a,7-hexahydropentaleno[1,2-c]furan-3,6-dione
• InChI: InChI=1S/C13H16O5/c1-5(14)11-10-9(13(16)18-11)6-3-4-7(15)8(6)12(10)17-2/h5-6,8,11-12,14H,3-4H2,1-2H3/t5-,6+,8+,11-,12-/m1/s1
• InChI Key: OVVNBZBUGZZXST-JVQTVWLRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	-	0.6444	64.44%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7386	73.86%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9679	96.79%
P-glycoprotein inhibitior	-	0.8715	87.15%
P-glycoprotein substrate	-	0.8396	83.96%
CYP3A4 substrate	+	0.5595	55.95%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8938	89.38%
CYP3A4 inhibition	-	0.8395	83.95%
CYP2C9 inhibition	-	0.8939	89.39%
CYP2C19 inhibition	-	0.8648	86.48%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.5962	59.62%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.9202	92.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4645	46.45%
Eye corrosion	-	0.8385	83.85%
Eye irritation	-	0.7346	73.46%
Skin irritation	-	0.7081	70.81%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8052	80.52%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8053	80.53%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6025	60.25%
Acute Oral Toxicity (c)	III	0.3888	38.88%
Estrogen receptor binding	-	0.6315	63.15%
Androgen receptor binding	+	0.5559	55.59%
Thyroid receptor binding	-	0.5971	59.71%
Glucocorticoid receptor binding	-	0.5462	54.62%
Aromatase binding	-	0.9179	91.79%
PPAR gamma	-	0.7731	77.31%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6122	61.22%

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	93.65%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.09%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.48%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.81%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.64%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.47%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.87%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.30%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682139
• LOTUS: LTS0238168
• wikiData: Q105201439