(2E,4Z,6E)-4,8-dichloro-3,7-dimethylocta-2,4,6-trienal

Details

• Internal ID: 66a108dc-9bd7-4977-8408-ce72be9de165
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (2E,4Z,6E)-4,8-dichloro-3,7-dimethylocta-2,4,6-trienal
• SMILES (Canonical): CC(=CC=C(C(=CC=O)C)Cl)CCl
• SMILES (Isomeric): C/C(=C\C=C(\C(=C\C=O)\C)/Cl)/CCl
• InChI: InChI=1S/C10H12Cl2O/c1-8(7-11)3-4-10(12)9(2)5-6-13/h3-6H,7H2,1-2H3/b8-3+,9-5+,10-4-
• InChI Key: LXFNLDHOISLYSZ-BEFBDZAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂Cl₂O
• Molecular Weight: 219.10 g/mol
• Exact Mass: 218.0265204 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.9456	94.56%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4749	47.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5514	55.14%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.8808	88.08%
CYP3A4 substrate	-	0.5571	55.71%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9430	94.30%
CYP2C9 inhibition	-	0.8830	88.30%
CYP2C19 inhibition	-	0.7112	71.12%
CYP2D6 inhibition	-	0.8972	89.72%
CYP1A2 inhibition	-	0.7410	74.10%
CYP2C8 inhibition	-	0.9480	94.80%
CYP inhibitory promiscuity	-	0.8110	81.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6692	66.92%
Carcinogenicity (trinary)	Non-required	0.6104	61.04%
Eye corrosion	+	0.9876	98.76%
Eye irritation	+	0.8513	85.13%
Skin irritation	+	0.8075	80.75%
Skin corrosion	+	0.9942	99.42%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4749	47.49%
Micronuclear	-	0.8926	89.26%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.8152	81.52%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7428	74.28%
Acute Oral Toxicity (c)	III	0.6510	65.10%
Estrogen receptor binding	-	0.8187	81.87%
Androgen receptor binding	-	0.9254	92.54%
Thyroid receptor binding	-	0.7706	77.06%
Glucocorticoid receptor binding	-	0.6773	67.73%
Aromatase binding	-	0.7142	71.42%
PPAR gamma	-	0.5727	57.27%
Honey bee toxicity	-	0.8299	82.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9160	91.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.57%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.12%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.08%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.04%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.87%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.24%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16215040
• LOTUS: LTS0044462
• wikiData: Q105158812