[4-Methoxy-6-oxo-2-(3,5,6-triacetyloxyhept-1-enyl)oxan-3-yl] acetate

Details

• Internal ID: c74f1851-78a9-4541-ab7b-9bb41799e8fc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4-methoxy-6-oxo-2-(3,5,6-triacetyloxyhept-1-enyl)oxan-3-yl] acetate
• InChI: InChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3
• InChI Key: YNTIAHRXSYOOOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₁₁
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.17881177 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9265	92.65%
Caco-2	-	0.6658	66.58%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6971	69.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8735	87.35%
P-glycoprotein inhibitior	+	0.8186	81.86%
P-glycoprotein substrate	-	0.5584	55.84%
CYP3A4 substrate	+	0.6284	62.84%
CYP2C9 substrate	-	0.8223	82.23%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.9147	91.47%
CYP2C9 inhibition	-	0.9808	98.08%
CYP2C19 inhibition	-	0.8750	87.50%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.9363	93.63%
CYP2C8 inhibition	-	0.8121	81.21%
CYP inhibitory promiscuity	-	0.8964	89.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6731	67.31%
Eye corrosion	-	0.9121	91.21%
Eye irritation	-	0.9013	90.13%
Skin irritation	-	0.7549	75.49%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5245	52.45%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6419	64.19%
skin sensitisation	-	0.8740	87.40%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5558	55.58%
Acute Oral Toxicity (c)	III	0.6294	62.94%
Estrogen receptor binding	+	0.7880	78.80%
Androgen receptor binding	-	0.6355	63.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7084	70.84%
Aromatase binding	-	0.4860	48.60%
PPAR gamma	+	0.6283	62.83%
Honey bee toxicity	-	0.7161	71.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.6545	65.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.07%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.06%	95.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.42%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.49%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72976406
• LOTUS: LTS0041216
• wikiData: Q105351103