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

Details

• Internal ID: 44c734c9-b203-4c06-8e66-5fff52f524d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [3-formyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl] acetate
• InChI: InChI=1S/C17H26O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h6,9,12,16H,5,7-8,10-11H2,1-4H3
• InChI Key: FBYATBNUYFTTBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• 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	+	0.9939	99.39%
Caco-2	+	0.6299	62.99%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	-	0.2569	25.69%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6410	64.10%
P-glycoprotein inhibitior	-	0.8534	85.34%
P-glycoprotein substrate	-	0.7272	72.72%
CYP3A4 substrate	+	0.5850	58.50%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.9081	90.81%
CYP3A4 inhibition	-	0.8417	84.17%
CYP2C9 inhibition	-	0.7448	74.48%
CYP2C19 inhibition	-	0.7576	75.76%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.7873	78.73%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6328	63.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7150	71.50%
Carcinogenicity (trinary)	Warning	0.5416	54.16%
Eye corrosion	-	0.9490	94.90%
Eye irritation	-	0.6849	68.49%
Skin irritation	-	0.5390	53.90%
Skin corrosion	-	0.9918	99.18%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6432	64.32%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6179	61.79%
skin sensitisation	+	0.6803	68.03%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6836	68.36%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6740	67.40%
Acute Oral Toxicity (c)	IV	0.5566	55.66%
Estrogen receptor binding	-	0.6811	68.11%
Androgen receptor binding	-	0.7280	72.80%
Thyroid receptor binding	-	0.6359	63.59%
Glucocorticoid receptor binding	+	0.6043	60.43%
Aromatase binding	-	0.5993	59.93%
PPAR gamma	+	0.6384	63.84%
Honey bee toxicity	-	0.8547	85.47%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7255	72.55%
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	96.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.92%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	90.40%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.90%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.51%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL5028	O14672	ADAM10	80.90%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.63%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052110
• LOTUS: LTS0108970
• wikiData: Q104993006