13-Phenyltridec-9-enoic acid

Details

• Internal ID: b9025360-8fac-4c13-9930-7701f5409db3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 13-phenyltridec-9-enoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CCCC=CCCCCCCCC(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCC=CCCCCCCCC(=O)O
• InChI: InChI=1S/C19H28O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h3,5,9,11-12,15-16H,1-2,4,6-8,10,13-14,17H2,(H,20,21)
• InChI Key: PTHXJDIHJNGHDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.38
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.5507	55.07%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.6068	60.68%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.7846	78.46%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6232	62.32%
P-glycoprotein inhibitior	-	0.7586	75.86%
P-glycoprotein substrate	-	0.9423	94.23%
CYP3A4 substrate	-	0.6223	62.23%
CYP2C9 substrate	+	0.6075	60.75%
CYP2D6 substrate	-	0.8212	82.12%
CYP3A4 inhibition	-	0.9453	94.53%
CYP2C9 inhibition	-	0.9280	92.80%
CYP2C19 inhibition	-	0.9500	95.00%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.7684	76.84%
CYP2C8 inhibition	-	0.6598	65.98%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7974	79.74%
Carcinogenicity (trinary)	Non-required	0.6920	69.20%
Eye corrosion	-	0.7344	73.44%
Eye irritation	+	0.8677	86.77%
Skin irritation	+	0.7894	78.94%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8051	80.51%
Micronuclear	-	0.9815	98.15%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.8177	81.77%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8558	85.58%
Acute Oral Toxicity (c)	III	0.7570	75.70%
Estrogen receptor binding	-	0.5168	51.68%
Androgen receptor binding	-	0.6198	61.98%
Thyroid receptor binding	+	0.5729	57.29%
Glucocorticoid receptor binding	-	0.7340	73.40%
Aromatase binding	-	0.5327	53.27%
PPAR gamma	+	0.8487	84.87%
Honey bee toxicity	-	0.9675	96.75%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9366	93.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	92.42%	97.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.28%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.43%	90.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.41%	96.25%
CHEMBL1255126	O15151	Protein Mdm4	83.27%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.39%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.34%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.07%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.04%	92.08%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.42%	93.81%

Plants that contains it

• Arum maculatum

Cross-Links

• PubChem: 85988785
• LOTUS: LTS0050805
• wikiData: Q105214650