[3-Acetyloxy-5-[3-(6-oxo-2,3-dihydropyran-2-yl)oxiran-2-yl]pent-4-en-2-yl] acetate

Details

• Internal ID: 3430f148-c9fe-40f2-be15-a18d85fdcc35
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [3-acetyloxy-5-[3-(6-oxo-2,3-dihydropyran-2-yl)oxiran-2-yl]pent-4-en-2-yl] acetate
• InChI: InChI=1S/C16H20O7/c1-9(20-10(2)17)12(21-11(3)18)7-8-14-16(23-14)13-5-4-6-15(19)22-13/h4,6-9,12-14,16H,5H2,1-3H3
• InChI Key: RJCFRLFHBXKBFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9282	92.82%
Caco-2	-	0.6153	61.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8019	80.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8405	84.05%
P-glycoprotein inhibitior	-	0.6023	60.23%
P-glycoprotein substrate	-	0.8159	81.59%
CYP3A4 substrate	+	0.5568	55.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8988	89.88%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.9659	96.59%
CYP2C19 inhibition	-	0.8714	87.14%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.9411	94.11%
CYP2C8 inhibition	-	0.8863	88.63%
CYP inhibitory promiscuity	-	0.8584	85.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.4937	49.37%
Eye corrosion	-	0.9323	93.23%
Eye irritation	-	0.9192	91.92%
Skin irritation	-	0.7003	70.03%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4492	44.92%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.7098	70.98%
skin sensitisation	-	0.8366	83.66%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6674	66.74%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.6362	63.62%
Androgen receptor binding	-	0.7217	72.17%
Thyroid receptor binding	-	0.6770	67.70%
Glucocorticoid receptor binding	+	0.5527	55.27%
Aromatase binding	-	0.5398	53.98%
PPAR gamma	-	0.5238	52.38%
Honey bee toxicity	-	0.7940	79.40%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6731	67.31%

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	95.37%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.40%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.31%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.04%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	85.31%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.16%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.78%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.83%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72738954
• LOTUS: LTS0070294
• wikiData: Q105237365