Botryolide E

Details

• Internal ID: 58d637ad-bea7-499c-8357-1fca4bdff922
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-furan-2-yl]butan-2-yl] acetate
• InChI: InChI=1S/C10H14O5/c1-6(14-7(2)11)5-8(12)9-3-4-10(13)15-9/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9+/m1/s1
• InChI Key: ITCOWOVATIICJS-YEPSODPASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.17
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Botryolide-E
• RefChem:121095
• ((2R,4S)-4-hydroxy-4-((2S)-5-oxo-2H-furan-2-yl)butan-2-yl) acetate
• 1005344-38-6
• CHEMBL1668900
• CHEBI:225051
• [(2R,4S)-4-hydroxy-4-[(2S)-5-oxo-2H-uran-2-yl]butan-2-yl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9444	94.44%
Caco-2	-	0.7144	71.44%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6780	67.80%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9089	90.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8981	89.81%
P-glycoprotein inhibitior	-	0.9281	92.81%
P-glycoprotein substrate	-	0.8676	86.76%
CYP3A4 substrate	-	0.5419	54.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9000	90.00%
CYP3A4 inhibition	-	0.8914	89.14%
CYP2C9 inhibition	-	0.9440	94.40%
CYP2C19 inhibition	-	0.8840	88.40%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	-	0.9596	95.96%
CYP inhibitory promiscuity	-	0.9402	94.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5648	56.48%
Eye corrosion	-	0.8538	85.38%
Eye irritation	-	0.9253	92.53%
Skin irritation	-	0.6534	65.34%
Skin corrosion	-	0.8570	85.70%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8402	84.02%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6140	61.40%
skin sensitisation	-	0.6918	69.18%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.7137	71.37%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5407	54.07%
Acute Oral Toxicity (c)	III	0.5461	54.61%
Estrogen receptor binding	-	0.7099	70.99%
Androgen receptor binding	-	0.8392	83.92%
Thyroid receptor binding	-	0.7712	77.12%
Glucocorticoid receptor binding	-	0.7400	74.00%
Aromatase binding	-	0.8618	86.18%
PPAR gamma	-	0.9007	90.07%
Honey bee toxicity	-	0.8582	85.82%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.3874	38.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.56%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.22%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.32%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53324482
• LOTUS: LTS0085976
• wikiData: Q77624724