[2-Methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] acetate

Details

• Internal ID: 1416157e-f8c6-4b29-aeba-044e91b121b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-enyl] acetate
• SMILES (Canonical): CC1=CC=C(CC1)C(C)CCC=C(C)COC(=O)C
• SMILES (Isomeric): CC1=CC=C(CC1)C(C)CCC=C(C)COC(=O)C
• InChI: InChI=1S/C17H26O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8,10,15H,5,7,9,11-12H2,1-4H3
• InChI Key: YMXKOSQCKRGYRW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8159	81.59%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.8387	83.87%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6835	68.35%
P-glycoprotein inhibitior	-	0.8348	83.48%
P-glycoprotein substrate	-	0.8580	85.80%
CYP3A4 substrate	-	0.5085	50.85%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8863	88.63%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.8911	89.11%
CYP2C19 inhibition	-	0.8482	84.82%
CYP2D6 inhibition	-	0.9082	90.82%
CYP1A2 inhibition	-	0.6878	68.78%
CYP2C8 inhibition	-	0.9323	93.23%
CYP inhibitory promiscuity	-	0.6036	60.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7528	75.28%
Carcinogenicity (trinary)	Non-required	0.5289	52.89%
Eye corrosion	-	0.7055	70.55%
Eye irritation	-	0.6815	68.15%
Skin irritation	+	0.6060	60.60%
Skin corrosion	-	0.9967	99.67%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8004	80.04%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5705	57.05%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5656	56.56%
Acute Oral Toxicity (c)	III	0.8991	89.91%
Estrogen receptor binding	-	0.7694	76.94%
Androgen receptor binding	-	0.6135	61.35%
Thyroid receptor binding	-	0.6261	62.61%
Glucocorticoid receptor binding	-	0.4743	47.43%
Aromatase binding	-	0.7610	76.10%
PPAR gamma	-	0.6667	66.67%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9954	99.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.66%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.50%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.48%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.73%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.37%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.04%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.63%	96.00%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 162931765
• LOTUS: LTS0245418
• wikiData: Q105350799