Benzenenonanoic acid, 4-hydroxy-

Details

• Internal ID: 911e5cbf-8d7a-4846-a378-faa9fc3349e2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 9-(4-hydroxyphenyl)nonanoic acid
• SMILES (Canonical): C1=CC(=CC=C1CCCCCCCCC(=O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCCCCCCCC(=O)O)O
• InChI: InChI=1S/C15H22O3/c16-14-11-9-13(10-12-14)7-5-3-1-2-4-6-8-15(17)18/h9-12,16H,1-8H2,(H,17,18)
• InChI Key: PARHSTXNJNHQHQ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• 117240-22-9
• SCHEMBL9662554
• 9(4-hydroxyphenyl)nonanoic acid
• CHEMBL3819385
• DTXSID20439671
• 9(4-hydroxyphenyl)-nonanoic acid
• PARHSTXNJNHQHQ-UHFFFAOYSA-N
• omega-(4-hydroxyphenyl)nonanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.6529	65.29%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.9320	93.20%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5997	59.97%
P-glycoprotein inhibitior	-	0.9161	91.61%
P-glycoprotein substrate	-	0.9003	90.03%
CYP3A4 substrate	-	0.6296	62.96%
CYP2C9 substrate	+	0.8019	80.19%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	-	0.8933	89.33%
CYP2C9 inhibition	-	0.9358	93.58%
CYP2C19 inhibition	-	0.7977	79.77%
CYP2D6 inhibition	-	0.9655	96.55%
CYP1A2 inhibition	-	0.9559	95.59%
CYP2C8 inhibition	+	0.4942	49.42%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8446	84.46%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.9409	94.09%
Eye irritation	+	0.9243	92.43%
Skin irritation	+	0.5337	53.37%
Skin corrosion	-	0.8821	88.21%
Ames mutagenesis	-	0.9148	91.48%
Human Ether-a-go-go-Related Gene inhibition	+	0.6763	67.63%
Micronuclear	-	0.8841	88.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6079	60.79%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5438	54.38%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7680	76.80%
Acute Oral Toxicity (c)	III	0.7274	72.74%
Estrogen receptor binding	+	0.8521	85.21%
Androgen receptor binding	+	0.5548	55.48%
Thyroid receptor binding	+	0.5750	57.50%
Glucocorticoid receptor binding	-	0.5527	55.27%
Aromatase binding	+	0.5901	59.01%
PPAR gamma	+	0.8347	83.47%
Honey bee toxicity	-	0.9634	96.34%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8612	86.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.61%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.38%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.44%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.58%	94.45%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	82.66%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	82.31%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	81.37%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.52%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.21%	85.00%

Plants that contains it

• Myristica maingayi

Cross-Links

• PubChem: 10422225
• LOTUS: LTS0272225
• wikiData: Q82255697