1, 3,6-dihydro-6-methoxy-6-(14,16-octadecadienyl)-, methyl ester, [3alpha,6beta,6(14E,16E)]-(+)-

Details

• Internal ID: 2627aff5-9804-4958-9636-bd705ea4eaf4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl 2-[(6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate
• InChI: InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24?,26-/m1/s1
• InChI Key: JYPVJTWYQWZBBU-YLXCLEQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₅
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.31887450 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.98
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 18

Synonyms

• NSC647639
• NSC-647639
• 1, 3,6-dihydro-6-methoxy-6-(14,16- octadecadienyl)-, methyl ester, [3.alpha.,6.beta.,6(14E,16E)]-(+)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8891	88.91%
Caco-2	-	0.5699	56.99%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6606	66.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8255	82.55%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8687	86.87%
P-glycoprotein inhibitior	+	0.6501	65.01%
P-glycoprotein substrate	-	0.5756	57.56%
CYP3A4 substrate	+	0.6265	62.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.9501	95.01%
CYP2C9 inhibition	-	0.9462	94.62%
CYP2C19 inhibition	-	0.8563	85.63%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8433	84.33%
CYP2C8 inhibition	+	0.4648	46.48%
CYP inhibitory promiscuity	-	0.9346	93.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6895	68.95%
Eye corrosion	-	0.9179	91.79%
Eye irritation	-	0.8834	88.34%
Skin irritation	-	0.7265	72.65%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8760	87.60%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	-	0.8156	81.56%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6130	61.30%
Acute Oral Toxicity (c)	III	0.5806	58.06%
Estrogen receptor binding	+	0.7680	76.80%
Androgen receptor binding	+	0.6231	62.31%
Thyroid receptor binding	-	0.5155	51.55%
Glucocorticoid receptor binding	+	0.6139	61.39%
Aromatase binding	-	0.5508	55.08%
PPAR gamma	+	0.5298	52.98%
Honey bee toxicity	-	0.8470	84.70%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6637	66.37%
Fish aquatic toxicity	+	0.7204	72.04%

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	96.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.45%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.55%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.08%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.31%	85.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5467171
• LOTUS: LTS0093062
• wikiData: Q105137146