(Z)-8-phenyloct-4-enoic acid

Details

• Internal ID: 5c429354-8132-4a4c-b96a-1ed97ecc28e7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (Z)-8-phenyloct-4-enoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CCCC=CCCC(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC/C=C\CCC(=O)O
• InChI: InChI=1S/C14H18O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h1,3-4,6-7,10-11H,2,5,8-9,12H2,(H,15,16)/b3-1-
• InChI Key: OZVXSKKGSPDWPG-IWQZZHSRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6404	64.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.7153	71.53%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.7755	77.55%
OATP1B3 inhibitior	+	0.9158	91.58%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5275	52.75%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.9427	94.27%
CYP3A4 substrate	-	0.6370	63.70%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8212	82.12%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9451	94.51%
CYP2C19 inhibition	-	0.9605	96.05%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.7585	75.85%
CYP2C8 inhibition	-	0.7548	75.48%
CYP inhibitory promiscuity	-	0.9588	95.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7674	76.74%
Carcinogenicity (trinary)	Non-required	0.7147	71.47%
Eye corrosion	-	0.6385	63.85%
Eye irritation	+	0.7872	78.72%
Skin irritation	+	0.8157	81.57%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5892	58.92%
Micronuclear	-	0.9756	97.56%
Hepatotoxicity	-	0.7194	71.94%
skin sensitisation	+	0.8192	81.92%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8450	84.50%
Acute Oral Toxicity (c)	III	0.7044	70.44%
Estrogen receptor binding	+	0.6188	61.88%
Androgen receptor binding	-	0.8379	83.79%
Thyroid receptor binding	-	0.6251	62.51%
Glucocorticoid receptor binding	+	0.6479	64.79%
Aromatase binding	+	0.6265	62.65%
PPAR gamma	+	0.8187	81.87%
Honey bee toxicity	-	0.9673	96.73%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9295	92.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.81%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.66%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.77%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	88.46%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.29%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	85.98%	90.20%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.59%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	82.26%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.82%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%

Plants that contains it

• Trichilia claussenii

Cross-Links

• PubChem: 153484884
• LOTUS: LTS0272148
• wikiData: Q105204176