4-Oxo-19-phenylnonadec-5-enoic acid

Details

• Internal ID: 45b56c08-24c6-401d-b266-b685d9c9afbe
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 4-oxo-19-phenylnonadec-5-enoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CCCCCCCCCCCCCC=CC(=O)CCC(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCCCCCCCCCCCC=CC(=O)CCC(=O)O
• InChI: InChI=1S/C25H38O3/c26-24(21-22-25(27)28)20-16-11-9-7-5-3-1-2-4-6-8-10-13-17-23-18-14-12-15-19-23/h12,14-16,18-20H,1-11,13,17,21-22H2,(H,27,28)
• InChI Key: NOKZGHRVTWDCFU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₃
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.28209507 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 6.90
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	-	0.6566	65.66%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7243	72.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6841	68.41%
P-glycoprotein inhibitior	-	0.5114	51.14%
P-glycoprotein substrate	-	0.9100	91.00%
CYP3A4 substrate	-	0.5587	55.87%
CYP2C9 substrate	-	0.7517	75.17%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	-	0.9026	90.26%
CYP2C9 inhibition	-	0.9582	95.82%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9595	95.95%
CYP1A2 inhibition	-	0.8554	85.54%
CYP2C8 inhibition	-	0.5849	58.49%
CYP inhibitory promiscuity	-	0.9734	97.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7674	76.74%
Carcinogenicity (trinary)	Non-required	0.7391	73.91%
Eye corrosion	-	0.8302	83.02%
Eye irritation	+	0.6247	62.47%
Skin irritation	+	0.6588	65.88%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7495	74.95%
Micronuclear	-	0.9556	95.56%
Hepatotoxicity	-	0.6786	67.86%
skin sensitisation	+	0.4835	48.35%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5960	59.60%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8833	88.33%
Acute Oral Toxicity (c)	III	0.5120	51.20%
Estrogen receptor binding	+	0.6966	69.66%
Androgen receptor binding	-	0.6901	69.01%
Thyroid receptor binding	+	0.5546	55.46%
Glucocorticoid receptor binding	-	0.5784	57.84%
Aromatase binding	+	0.5304	53.04%
PPAR gamma	+	0.6440	64.40%
Honey bee toxicity	-	0.9492	94.92%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.44%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.79%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.84%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.01%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.31%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL1781	P11387	DNA topoisomerase I	89.33%	97.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.09%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.66%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.80%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.77%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.66%	92.08%

Plants that contains it

• Xylocarpus moluccensis

Cross-Links

• PubChem: 162964123
• LOTUS: LTS0180247
• wikiData: Q105182619