3-[4-(3,7-Dimethylocta-2,6-dienoxy)phenyl]prop-2-enyl acetate

Details

• Internal ID: 7e4260f8-adeb-492b-86ee-72c2a91ae278
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-[4-(3,7-dimethylocta-2,6-dienoxy)phenyl]prop-2-enyl acetate
• SMILES (Canonical): CC(=CCCC(=CCOC1=CC=C(C=C1)C=CCOC(=O)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC1=CC=C(C=C1)C=CCOC(=O)C)C)C
• InChI: InChI=1S/C21H28O3/c1-17(2)7-5-8-18(3)14-16-24-21-12-10-20(11-13-21)9-6-15-23-19(4)22/h6-7,9-14H,5,8,15-16H2,1-4H3
• InChI Key: BNNYBSQTXXCEER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8462	84.62%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8817	88.17%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9133	91.33%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9835	98.35%
P-glycoprotein inhibitior	+	0.5901	59.01%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	+	0.5400	54.00%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8256	82.56%
CYP3A4 inhibition	-	0.7862	78.62%
CYP2C9 inhibition	-	0.7138	71.38%
CYP2C19 inhibition	+	0.5442	54.42%
CYP2D6 inhibition	-	0.8025	80.25%
CYP1A2 inhibition	+	0.6467	64.67%
CYP2C8 inhibition	-	0.7139	71.39%
CYP inhibitory promiscuity	-	0.5830	58.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8050	80.50%
Carcinogenicity (trinary)	Non-required	0.5335	53.35%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.7597	75.97%
Skin irritation	-	0.8508	85.08%
Skin corrosion	-	0.9896	98.96%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8525	85.25%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5740	57.40%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5841	58.41%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5559	55.59%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	+	0.7739	77.39%
Androgen receptor binding	+	0.8069	80.69%
Thyroid receptor binding	+	0.6229	62.29%
Glucocorticoid receptor binding	+	0.6617	66.17%
Aromatase binding	+	0.7361	73.61%
PPAR gamma	+	0.5685	56.85%
Honey bee toxicity	-	0.8971	89.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
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
CHEMBL2039	P27338	Monoamine oxidase B	99.14%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.96%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.45%	94.73%
CHEMBL4208	P20618	Proteasome component C5	91.33%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.90%	94.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.88%	96.12%
CHEMBL2581	P07339	Cathepsin D	80.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.39%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.33%	94.45%

Plants that contains it

• Millettia usaramensis

Cross-Links

• PubChem: 162979479
• LOTUS: LTS0014706
• wikiData: Q104938930