(2E,6Z)-6-(chloromethyl)-1,8-dimethoxy-2-methylocta-2,6-diene

Details

• Internal ID: 4a829189-6713-46a4-9510-8e513524cf5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: (2E,6Z)-6-(chloromethyl)-1,8-dimethoxy-2-methylocta-2,6-diene
• SMILES (Canonical): CC(=CCCC(=CCOC)CCl)COC
• SMILES (Isomeric): C/C(=C\CC/C(=C/COC)/CCl)/COC
• InChI: InChI=1S/C12H21ClO2/c1-11(10-15-3)5-4-6-12(9-13)7-8-14-2/h5,7H,4,6,8-10H2,1-3H3/b11-5+,12-7-
• InChI Key: UOKXUTJQWNDORS-DEYHNVIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁ClO₂
• Molecular Weight: 232.74 g/mol
• Exact Mass: 232.1230076 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 2
• 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	+	0.9917	99.17%
Caco-2	+	0.9327	93.27%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4337	43.37%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6772	67.72%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.8272	82.72%
CYP3A4 substrate	+	0.5264	52.64%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7454	74.54%
CYP3A4 inhibition	-	0.9530	95.30%
CYP2C9 inhibition	-	0.9281	92.81%
CYP2C19 inhibition	-	0.7823	78.23%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.8002	80.02%
CYP2C8 inhibition	-	0.7703	77.03%
CYP inhibitory promiscuity	-	0.8952	89.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5551	55.51%
Carcinogenicity (trinary)	Non-required	0.4783	47.83%
Eye corrosion	+	0.4672	46.72%
Eye irritation	+	0.7130	71.30%
Skin irritation	-	0.5825	58.25%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4043	40.43%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5945	59.45%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7876	78.76%
Acute Oral Toxicity (c)	III	0.7276	72.76%
Estrogen receptor binding	-	0.7268	72.68%
Androgen receptor binding	-	0.8571	85.71%
Thyroid receptor binding	-	0.7624	76.24%
Glucocorticoid receptor binding	-	0.6649	66.49%
Aromatase binding	-	0.8101	81.01%
PPAR gamma	-	0.8332	83.32%
Honey bee toxicity	-	0.7673	76.73%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9073	90.73%

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	91.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL2664	P23526	Adenosylhomocysteinase	86.03%	86.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.84%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.33%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.30%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.05%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14486227
• LOTUS: LTS0138249
• wikiData: Q105276423