[6-Oxo-2-(3,5,6-triacetyloxyhept-1-enyl)-2,3-dihydropyran-3-yl] acetate

Details

• Internal ID: 3b93ec40-8f49-49b0-bc89-e0c761832f23
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [6-oxo-2-(3,5,6-triacetyloxyhept-1-enyl)-2,3-dihydropyran-3-yl] acetate
• InChI: InChI=1S/C20H26O10/c1-11(26-12(2)21)19(29-15(5)24)10-16(27-13(3)22)6-7-18-17(28-14(4)23)8-9-20(25)30-18/h6-9,11,16-19H,10H2,1-5H3
• InChI Key: BCAJCHXPKGTADB-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: 1.00
• 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	+	0.9359	93.59%
Caco-2	-	0.6180	61.80%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7229	72.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8660	86.60%
P-glycoprotein inhibitior	+	0.7904	79.04%
P-glycoprotein substrate	-	0.6581	65.81%
CYP3A4 substrate	+	0.5852	58.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	-	0.9762	97.62%
CYP2C19 inhibition	-	0.8760	87.60%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.9267	92.67%
CYP2C8 inhibition	-	0.8432	84.32%
CYP inhibitory promiscuity	-	0.8782	87.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6623	66.23%
Eye corrosion	-	0.9043	90.43%
Eye irritation	-	0.9182	91.82%
Skin irritation	-	0.6840	68.40%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3701	37.01%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6547	65.47%
skin sensitisation	-	0.8109	81.09%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5580	55.80%
Acute Oral Toxicity (c)	III	0.6669	66.69%
Estrogen receptor binding	+	0.8181	81.81%
Androgen receptor binding	-	0.6878	68.78%
Thyroid receptor binding	+	0.5261	52.61%
Glucocorticoid receptor binding	+	0.7004	70.04%
Aromatase binding	-	0.5306	53.06%
PPAR gamma	-	0.5771	57.71%
Honey bee toxicity	-	0.6934	69.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7993	79.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.24%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.87%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.41%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.99%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.70%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.93%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.44%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72958358
• LOTUS: LTS0117677
• wikiData: Q104923187