Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate

Details

• Internal ID: c5ac83ed-3909-47fc-9361-9caa251545f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: phenyl (4Z)-5,9-dimethyldeca-4,8-dienoate
• SMILES (Canonical): CC(=CCCC(=CCCC(=O)OC1=CC=CC=C1)C)C
• SMILES (Isomeric): CC(=CCC/C(=C\CCC(=O)OC1=CC=CC=C1)/C)C
• InChI: InChI=1S/C18H24O2/c1-15(2)9-7-10-16(3)11-8-14-18(19)20-17-12-5-4-6-13-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-11-
• InChI Key: PCXFODQCJDGIDX-WJDWOHSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• PCXFODQCJDGIDX-WJDWOHSUSA-N
• Phenyl (4Z)-5,9-dimethyl-4,8-decadienoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8936	89.36%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7592	75.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7310	73.10%
P-glycoprotein inhibitior	-	0.6526	65.26%
P-glycoprotein substrate	-	0.9730	97.30%
CYP3A4 substrate	-	0.5518	55.18%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.7436	74.36%
CYP2C9 inhibition	-	0.8268	82.68%
CYP2C19 inhibition	+	0.6380	63.80%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	+	0.5243	52.43%
CYP2C8 inhibition	-	0.8449	84.49%
CYP inhibitory promiscuity	-	0.5694	56.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7282	72.82%
Carcinogenicity (trinary)	Non-required	0.5946	59.46%
Eye corrosion	-	0.9284	92.84%
Eye irritation	-	0.4795	47.95%
Skin irritation	-	0.6989	69.89%
Skin corrosion	-	0.9886	98.86%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7077	70.77%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6022	60.22%
skin sensitisation	+	0.6498	64.98%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6953	69.53%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.8102	81.02%
Estrogen receptor binding	-	0.5120	51.20%
Androgen receptor binding	-	0.7630	76.30%
Thyroid receptor binding	-	0.5941	59.41%
Glucocorticoid receptor binding	-	0.5697	56.97%
Aromatase binding	-	0.5926	59.26%
PPAR gamma	+	0.5821	58.21%
Honey bee toxicity	-	0.8497	84.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5745	57.45%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.53%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.92%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.64%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.10%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.91%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.63%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.50%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.03%	95.50%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 91694682
• NPASS: NPC228675