methyl 2-[(3S,6S)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

Details

• Internal ID: 00f5186a-7982-428a-bd0d-bfdc63c4737c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl 2-[(3S,6S)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
• InChI: InChI=1S/C18H28O5/c1-4-5-6-7-8-9-10-11-13-18(21-3)14-12-16(22-23-18)15-17(19)20-2/h6-9,12,14,16H,4-5,10-11,13,15H2,1-3H3/b7-6+,9-8+/t16-,18+/m1/s1
• InChI Key: NBDMNKOTFDFWNY-KDVKMAFCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 5
• 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	+	0.9263	92.63%
Caco-2	+	0.7042	70.42%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5027	50.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.9176	91.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8477	84.77%
P-glycoprotein inhibitior	+	0.6122	61.22%
P-glycoprotein substrate	-	0.5911	59.11%
CYP3A4 substrate	+	0.6118	61.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.8793	87.93%
CYP2C9 inhibition	-	0.9241	92.41%
CYP2C19 inhibition	-	0.8058	80.58%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	-	0.8071	80.71%
CYP2C8 inhibition	+	0.4488	44.88%
CYP inhibitory promiscuity	-	0.8967	89.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6054	60.54%
Eye corrosion	-	0.9342	93.42%
Eye irritation	-	0.9175	91.75%
Skin irritation	-	0.6860	68.60%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3595	35.95%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7833	78.33%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	+	0.8061	80.61%
Androgen receptor binding	-	0.5424	54.24%
Thyroid receptor binding	+	0.6138	61.38%
Glucocorticoid receptor binding	+	0.7921	79.21%
Aromatase binding	-	0.5239	52.39%
PPAR gamma	-	0.5733	57.33%
Honey bee toxicity	-	0.8643	86.43%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.3803	38.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.03%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.86%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	83.90%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.70%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.27%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162965734
• LOTUS: LTS0117807
• wikiData: Q105176708