N-(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl)methanimine

Details

• Internal ID: 68a82331-f1b6-4837-9690-10a221ee333b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: N-(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl)methanimine
• SMILES (Canonical): CC(=CC=C(C)N=C)C=C(C)C(CC(CC(CC(CC=C)OC)OC)OC)OC
• SMILES (Isomeric): CC(=CC=C(C)N=C)C=C(C)C(CC(CC(CC(CC=C)OC)OC)OC)OC
• InChI: InChI=1S/C24H41NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,5,11,15-17H2,2-4,6-9H3
• InChI Key: TWZMSGCRVQUAAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₁NO₄
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.30355879 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.29
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	-	0.5512	55.12%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6555	65.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7733	77.33%
P-glycoprotein inhibitior	+	0.6156	61.56%
P-glycoprotein substrate	-	0.6145	61.45%
CYP3A4 substrate	+	0.5362	53.62%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	-	0.5200	52.00%
CYP2C9 inhibition	-	0.8944	89.44%
CYP2C19 inhibition	-	0.7726	77.26%
CYP2D6 inhibition	-	0.8709	87.09%
CYP1A2 inhibition	-	0.7884	78.84%
CYP2C8 inhibition	-	0.7616	76.16%
CYP inhibitory promiscuity	-	0.5810	58.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5377	53.77%
Carcinogenicity (trinary)	Non-required	0.6177	61.77%
Eye corrosion	-	0.8822	88.22%
Eye irritation	-	0.9063	90.63%
Skin irritation	-	0.6843	68.43%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8763	87.63%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7610	76.10%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5656	56.56%
Acute Oral Toxicity (c)	III	0.5699	56.99%
Estrogen receptor binding	+	0.8028	80.28%
Androgen receptor binding	-	0.8148	81.48%
Thyroid receptor binding	+	0.6634	66.34%
Glucocorticoid receptor binding	+	0.7063	70.63%
Aromatase binding	+	0.6837	68.37%
PPAR gamma	+	0.7281	72.81%
Honey bee toxicity	-	0.5458	54.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.3767	37.67%

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	96.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.52%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.54%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	87.54%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.23%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.50%	95.17%
CHEMBL2581	P07339	Cathepsin D	82.03%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.13%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162987181
• LOTUS: LTS0022407
• wikiData: Q105266249