[2-Methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate

Details

• Internal ID: 04911e93-747d-4207-ba08-a8759658dbb4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
• InChI: InChI=1S/C17H26O2/c1-12(2)10-17(19-15(5)18)11-14(4)16-8-6-13(3)7-9-16/h6,10,17H,7-9,11H2,1-5H3
• InChI Key: JDDQDMUSABHSGX-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: 4.20
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 2
• 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	+	0.9968	99.68%
Caco-2	+	0.9279	92.79%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5405	54.05%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.8348	83.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5955	59.55%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.8957	89.57%
CYP3A4 substrate	+	0.5439	54.39%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.7890	78.90%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.7533	75.33%
CYP2C8 inhibition	-	0.7501	75.01%
CYP inhibitory promiscuity	-	0.6513	65.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6428	64.28%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.7405	74.05%
Eye irritation	+	0.6807	68.07%
Skin irritation	+	0.5233	52.33%
Skin corrosion	-	0.9973	99.73%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5575	55.75%
skin sensitisation	+	0.8131	81.31%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7719	77.19%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5844	58.44%
Acute Oral Toxicity (c)	III	0.8301	83.01%
Estrogen receptor binding	-	0.8591	85.91%
Androgen receptor binding	-	0.4877	48.77%
Thyroid receptor binding	-	0.7731	77.31%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7673	76.73%
PPAR gamma	-	0.6917	69.17%
Honey bee toxicity	-	0.8276	82.76%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9873	98.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.16%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.66%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.88%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.10%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.78%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.42%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.81%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85248287
• LOTUS: LTS0112336
• wikiData: Q105125391