3-[4-(3,6,7-Trimethyloct-2-enoxy)phenyl]prop-2-en-1-ol

Details

• Internal ID: 5fc8c6d4-cd7a-40e7-9727-2a91276790c6
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 3-[4-(3,6,7-trimethyloct-2-enoxy)phenyl]prop-2-en-1-ol
• InChI: InChI=1S/C20H30O2/c1-16(2)18(4)8-7-17(3)13-15-22-20-11-9-19(10-12-20)6-5-14-21/h5-6,9-13,16,18,21H,7-8,14-15H2,1-4H3
• InChI Key: WWOIWJWSKDLAKY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

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	+	0.8861	88.61%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7220	72.20%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.8827	88.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9383	93.83%
P-glycoprotein inhibitior	-	0.5375	53.75%
P-glycoprotein substrate	-	0.8470	84.70%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.6987	69.87%
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	-	0.8300	83.00%
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	-	0.7986	79.86%
Skin irritation	-	0.7002	70.02%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.7537	75.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8355	83.55%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6178	61.78%
skin sensitisation	+	0.7444	74.44%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6400	64.00%
Acute Oral Toxicity (c)	III	0.8899	88.99%
Estrogen receptor binding	+	0.7116	71.16%
Androgen receptor binding	+	0.8579	85.79%
Thyroid receptor binding	+	0.6322	63.22%
Glucocorticoid receptor binding	-	0.6297	62.97%
Aromatase binding	+	0.6169	61.69%
PPAR gamma	+	0.5599	55.99%
Honey bee toxicity	-	0.9236	92.36%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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	99.53%	92.51%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.97%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.28%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.88%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.35%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	88.13%	93.31%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.63%	94.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.68%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.62%	96.12%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.50%	93.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.63%	94.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.36%	97.29%

Plants that contains it

• Millettia dura

Cross-Links

• PubChem: 163061004
• LOTUS: LTS0155221
• wikiData: Q105314186