(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-en-1-ol

Details

• Internal ID: 8d5288ea-c454-4f27-83c1-75cf03071f1f
• 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-en-1-ol
• SMILES (Canonical): CC(=CCCC(=CCOC1=CC=C(C=C1)C=CCO)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/COC1=CC=C(C=C1)/C=C/CO)/C)C
• InChI: InChI=1S/C19H26O2/c1-16(2)6-4-7-17(3)13-15-21-19-11-9-18(10-12-19)8-5-14-20/h5-6,8-13,20H,4,7,14-15H2,1-3H3/b8-5+,17-13+
• InChI Key: KIMQCOSUCMGDNS-WUSSVBECSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.9402	94.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7220	72.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.8827	88.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9238	92.38%
P-glycoprotein inhibitior	-	0.7324	73.24%
P-glycoprotein substrate	-	0.9349	93.49%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	-	0.6691	66.91%
CYP3A4 inhibition	+	0.5585	55.85%
CYP2C9 inhibition	-	0.8265	82.65%
CYP2C19 inhibition	+	0.5317	53.17%
CYP2D6 inhibition	-	0.8179	81.79%
CYP1A2 inhibition	+	0.5799	57.99%
CYP2C8 inhibition	-	0.7267	72.67%
CYP inhibitory promiscuity	-	0.6959	69.59%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	-	0.9404	94.04%
Eye irritation	+	0.6553	65.53%
Skin irritation	-	0.7002	70.02%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8274	82.74%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	+	0.7444	74.44%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8899	88.99%
Estrogen receptor binding	+	0.7894	78.94%
Androgen receptor binding	+	0.8156	81.56%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5871	58.71%
Aromatase binding	+	0.6591	65.91%
PPAR gamma	+	0.7198	71.98%
Honey bee toxicity	-	0.9111	91.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9826	98.26%

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	98.78%	92.51%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.13%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.78%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.00%	90.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.28%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.38%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.19%	96.12%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.92%	94.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.88%	90.24%

Plants that contains it

• Coleonema pulchellum

Cross-Links

• PubChem: 10541222
• LOTUS: LTS0040296
• wikiData: Q105141596