1,1-dichloro-N-[(1E,6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-trienyl]methanimine

Details

• Internal ID: f09ef668-df7e-45a1-8ae9-0e607bf891c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,1-dichloro-N-[(1E,6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-trienyl]methanimine
• InChI: InChI=1S/C16H23Cl2N/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-16(17)18/h7,9,11-12H,4-6,8,10H2,1-3H3/b12-11+,14-9+
• InChI Key: JEDZHMSZOZWHQH-CSTKDXTFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃Cl₂N
• Molecular Weight: 300.30 g/mol
• Exact Mass: 299.1207551 g/mol
• Topological Polar Surface Area (TPSA): 12.40 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.36
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.7384	73.84%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4586	45.86%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7377	73.77%
P-glycoprotein inhibitior	-	0.8281	82.81%
P-glycoprotein substrate	-	0.8601	86.01%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7484	74.84%
CYP3A4 inhibition	-	0.8696	86.96%
CYP2C9 inhibition	-	0.8216	82.16%
CYP2C19 inhibition	-	0.6896	68.96%
CYP2D6 inhibition	-	0.8461	84.61%
CYP1A2 inhibition	-	0.5953	59.53%
CYP2C8 inhibition	-	0.8281	82.81%
CYP inhibitory promiscuity	-	0.5937	59.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5713	57.13%
Carcinogenicity (trinary)	Non-required	0.5289	52.89%
Eye corrosion	-	0.8348	83.48%
Eye irritation	-	0.7746	77.46%
Skin irritation	+	0.5129	51.29%
Skin corrosion	-	0.6278	62.78%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8573	85.73%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5086	50.86%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7689	76.89%
Acute Oral Toxicity (c)	III	0.6894	68.94%
Estrogen receptor binding	-	0.7990	79.90%
Androgen receptor binding	-	0.7741	77.41%
Thyroid receptor binding	-	0.5431	54.31%
Glucocorticoid receptor binding	+	0.6226	62.26%
Aromatase binding	-	0.5541	55.41%
PPAR gamma	-	0.5347	53.47%
Honey bee toxicity	-	0.7259	72.59%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.38%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.86%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.98%	89.34%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.29%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.84%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.23%	93.10%
CHEMBL1829	O15379	Histone deacetylase 3	81.21%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10756609
• LOTUS: LTS0169887
• wikiData: Q105126001