[3,6,7-Triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate

Details

• Internal ID: 0e1914d5-2809-4c64-8e42-0682d3f3f1c2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [3,6,7-triacetyloxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate
• InChI: InChI=1S/C20H26O10/c1-11(26-12(2)21)16(27-13(3)22)9-10-18(28-14(4)23)20(29-15(5)24)17-7-6-8-19(25)30-17/h6,8-11,16-18,20H,7H2,1-5H3
• InChI Key: MMNBRQJCWMECEK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₁₀
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.15259702 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9327	93.27%
Caco-2	-	0.6327	63.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7602	76.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8832	88.32%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9371	93.71%
P-glycoprotein inhibitior	+	0.7666	76.66%
P-glycoprotein substrate	-	0.7737	77.37%
CYP3A4 substrate	+	0.5515	55.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.8624	86.24%
CYP2C9 inhibition	-	0.9851	98.51%
CYP2C19 inhibition	-	0.9031	90.31%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.9220	92.20%
CYP2C8 inhibition	-	0.9082	90.82%
CYP inhibitory promiscuity	-	0.9143	91.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8146	81.46%
Carcinogenicity (trinary)	Non-required	0.6121	61.21%
Eye corrosion	-	0.6705	67.05%
Eye irritation	-	0.9185	91.85%
Skin irritation	-	0.6714	67.14%
Skin corrosion	-	0.9048	90.48%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6580	65.80%
Micronuclear	+	0.5759	57.59%
Hepatotoxicity	+	0.5778	57.78%
skin sensitisation	-	0.8326	83.26%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7757	77.57%
Acute Oral Toxicity (c)	III	0.5577	55.77%
Estrogen receptor binding	+	0.7602	76.02%
Androgen receptor binding	-	0.6599	65.99%
Thyroid receptor binding	-	0.5500	55.00%
Glucocorticoid receptor binding	+	0.6904	69.04%
Aromatase binding	-	0.5639	56.39%
PPAR gamma	-	0.5073	50.73%
Honey bee toxicity	-	0.8376	83.76%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	90.84%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.16%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.83%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.85%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.06%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163018061
• LOTUS: LTS0228938
• wikiData: Q105167911