2-hydroxy-6-[(Z)-nonadec-16-enyl]benzoic acid

Details

• Internal ID: 35fea07a-e28b-47ce-950f-dce595bbe698
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
• IUPAC Name: 2-hydroxy-6-[(Z)-nonadec-16-enyl]benzoic acid
• SMILES (Canonical): CCC=CCCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
• SMILES (Isomeric): CC/C=C\CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
• InChI: InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(27)25(23)26(28)29/h3-4,19,21-22,27H,2,5-18,20H2,1H3,(H,28,29)/b4-3-
• InChI Key: OSXBYONEOVGKOX-ARJAWSKDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₃
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.31339520 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 10.70
• Atomic LogP (AlogP): 8.06
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.5937	59.37%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8354	83.54%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	-	0.5246	52.46%
P-glycoprotein inhibitior	+	0.5773	57.73%
P-glycoprotein substrate	-	0.8027	80.27%
CYP3A4 substrate	-	0.5535	55.35%
CYP2C9 substrate	-	0.6228	62.28%
CYP2D6 substrate	-	0.8846	88.46%
CYP3A4 inhibition	-	0.5403	54.03%
CYP2C9 inhibition	+	0.5663	56.63%
CYP2C19 inhibition	+	0.6057	60.57%
CYP2D6 inhibition	-	0.8499	84.99%
CYP1A2 inhibition	-	0.6885	68.85%
CYP2C8 inhibition	-	0.6277	62.77%
CYP inhibitory promiscuity	+	0.5800	58.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7091	70.91%
Eye corrosion	-	0.9341	93.41%
Eye irritation	+	0.6432	64.32%
Skin irritation	+	0.5388	53.88%
Skin corrosion	-	0.8697	86.97%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7242	72.42%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.7394	73.94%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5034	50.34%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7666	76.66%
Acute Oral Toxicity (c)	III	0.5573	55.73%
Estrogen receptor binding	+	0.7566	75.66%
Androgen receptor binding	-	0.4890	48.90%
Thyroid receptor binding	+	0.5596	55.96%
Glucocorticoid receptor binding	+	0.5457	54.57%
Aromatase binding	-	0.5373	53.73%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.9821	98.21%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5576	55.76%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.33%	93.99%
CHEMBL1781	P11387	DNA topoisomerase I	83.52%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.78%	96.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.47%	96.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.24%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.16%	96.95%

Plants that contains it

• Amphipterygium adstringens

Cross-Links

• PubChem: 163185057
• LOTUS: LTS0247764
• wikiData: Q103815835