(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enal

Details

• Internal ID: 3da4c974-11d3-4242-84c6-95f1778c6289
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enal
• InChI: InChI=1S/C19H24O2/c1-16(2)6-4-7-17(3)13-15-21-19-11-9-18(10-12-19)8-5-14-20/h5-6,8-14H,4,7,15H2,1-3H3/b8-5+,17-13+
• InChI Key: YWNQFCZEMBRJOS-WUSSVBECSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₂
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.97
• 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	+	1.0000	100.00%
Caco-2	+	0.8989	89.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8526	85.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9036	90.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9195	91.95%
P-glycoprotein inhibitior	-	0.6938	69.38%
P-glycoprotein substrate	-	0.9245	92.45%
CYP3A4 substrate	+	0.5180	51.80%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.7795	77.95%
CYP3A4 inhibition	-	0.7631	76.31%
CYP2C9 inhibition	-	0.7278	72.78%
CYP2C19 inhibition	+	0.6093	60.93%
CYP2D6 inhibition	-	0.8144	81.44%
CYP1A2 inhibition	+	0.8353	83.53%
CYP2C8 inhibition	-	0.7227	72.27%
CYP inhibitory promiscuity	+	0.5621	56.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.5712	57.12%
Eye corrosion	-	0.9496	94.96%
Eye irritation	-	0.5815	58.15%
Skin irritation	-	0.7047	70.47%
Skin corrosion	-	0.9846	98.46%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8694	86.94%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6692	66.92%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6397	63.97%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5785	57.85%
Acute Oral Toxicity (c)	III	0.8084	80.84%
Estrogen receptor binding	+	0.6829	68.29%
Androgen receptor binding	+	0.8087	80.87%
Thyroid receptor binding	-	0.5544	55.44%
Glucocorticoid receptor binding	-	0.5136	51.36%
Aromatase binding	+	0.5778	57.78%
PPAR gamma	+	0.6952	69.52%
Honey bee toxicity	-	0.9077	90.77%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.22%	92.51%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.54%	96.00%
CHEMBL4208	P20618	Proteasome component C5	93.54%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	93.53%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.48%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.77%	96.12%
CHEMBL2581	P07339	Cathepsin D	84.85%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.41%	92.08%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.99%	90.24%

Plants that contains it

• Coleonema pulchellum
• Corymbia scabrida

Cross-Links

• PubChem: 10016741
• NPASS: NPC14396
• LOTUS: LTS0079376
• wikiData: Q105366973