[3-(Acetyloxymethylidene)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-enyl] acetate

Details

• Internal ID: fcdb8fd2-512b-4342-822a-a67562106518
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [3-(acetyloxymethylidene)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-enyl] acetate
• InChI: InChI=1S/C19H28O4/c1-14-7-6-11-19(4,5)18(14)9-8-17(13-23-16(3)21)10-12-22-15(2)20/h7,10,12-13,18H,6,8-9,11H2,1-5H3
• InChI Key: XTJQNWBGKWKIKL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 4
• 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	+	0.9881	98.81%
Caco-2	+	0.7095	70.95%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7953	79.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	-	0.2725	27.25%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8569	85.69%
P-glycoprotein inhibitior	-	0.5386	53.86%
P-glycoprotein substrate	-	0.6546	65.46%
CYP3A4 substrate	+	0.5883	58.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.8332	83.32%
CYP2C9 inhibition	-	0.8189	81.89%
CYP2C19 inhibition	-	0.8393	83.93%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	+	0.5596	55.96%
CYP inhibitory promiscuity	-	0.7464	74.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6950	69.50%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9651	96.51%
Eye irritation	-	0.8792	87.92%
Skin irritation	-	0.5203	52.03%
Skin corrosion	-	0.9937	99.37%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8255	82.55%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	+	0.6983	69.83%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6358	63.58%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5779	57.79%
Acute Oral Toxicity (c)	III	0.5992	59.92%
Estrogen receptor binding	+	0.5671	56.71%
Androgen receptor binding	-	0.6859	68.59%
Thyroid receptor binding	+	0.5176	51.76%
Glucocorticoid receptor binding	+	0.6868	68.68%
Aromatase binding	-	0.5575	55.75%
PPAR gamma	-	0.5354	53.54%
Honey bee toxicity	-	0.8169	81.69%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7355	73.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.98%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	85.29%	89.63%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.92%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.63%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.01%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051946
• LOTUS: LTS0024610
• wikiData: Q105341608