14-Phenyltetradecanoic acid

Details

• Internal ID: c1ab8d07-24ba-43e3-9973-ed3e3a2e0a72
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 14-phenyltetradecanoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CCCCCCCCCCCCCC(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H32O2/c21-20(22)18-14-9-7-5-3-1-2-4-6-8-11-15-19-16-12-10-13-17-19/h10,12-13,16-17H,1-9,11,14-15,18H2,(H,21,22)
• InChI Key: HPQHLPLKDXMGOP-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• 24065-50-7
• SCHEMBL2552651
• 14-PHENYLTETRADECANOICACID

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.5341	53.41%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6227	62.27%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5309	53.09%
P-glycoprotein inhibitior	-	0.7631	76.31%
P-glycoprotein substrate	-	0.9414	94.14%
CYP3A4 substrate	-	0.6692	66.92%
CYP2C9 substrate	+	0.8036	80.36%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.9652	96.52%
CYP2C9 inhibition	-	0.9243	92.43%
CYP2C19 inhibition	-	0.9607	96.07%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.7992	79.92%
CYP2C8 inhibition	-	0.7942	79.42%
CYP inhibitory promiscuity	-	0.9697	96.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8146	81.46%
Carcinogenicity (trinary)	Non-required	0.6868	68.68%
Eye corrosion	-	0.7817	78.17%
Eye irritation	+	0.9195	91.95%
Skin irritation	+	0.8253	82.53%
Skin corrosion	-	0.7852	78.52%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8254	82.54%
Micronuclear	-	0.9815	98.15%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.6969	69.69%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6606	66.06%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7719	77.19%
Acute Oral Toxicity (c)	III	0.6653	66.53%
Estrogen receptor binding	+	0.6997	69.97%
Androgen receptor binding	-	0.7601	76.01%
Thyroid receptor binding	+	0.6524	65.24%
Glucocorticoid receptor binding	-	0.7026	70.26%
Aromatase binding	+	0.5578	55.78%
PPAR gamma	+	0.7878	78.78%
Honey bee toxicity	-	0.9784	97.84%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8474	84.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.80%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.14%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.17%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.91%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	85.10%	97.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.11%	93.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.61%	94.73%

Plants that contains it

• Acer spicatum
• Cephalaria procera
• Chamaecytisus hirsutus subsp. hirsutus
• Diospyros maritima
• Dracaena mannii
• Mannia fragrans
• Mesua beccariana
• Parthenium bipinnatifidum
• Pittosporum undulatum
• Pongamia pinnata
• Rhodanthe propinqua
• Tannodia perrieri

Cross-Links

• PubChem: 53889721
• NPASS: NPC182385