2-hydroxy-4-methoxy-6-(2-oxotridecyl)benzoic Acid

Details

• Internal ID: c0e0d286-57a2-43bf-8674-eac9ed53af22
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 2-hydroxy-4-methoxy-6-(2-oxotridecyl)benzoic acid
• InChI: InChI=1S/C21H32O5/c1-3-4-5-6-7-8-9-10-11-12-17(22)13-16-14-18(26-2)15-19(23)20(16)21(24)25/h14-15,23H,3-13H2,1-2H3,(H,24,25)
• InChI Key: UYXLUGOGJBJBDA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9375	93.75%
Caco-2	+	0.6582	65.82%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9100	91.00%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6514	65.14%
P-glycoprotein inhibitior	-	0.6153	61.53%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	-	0.5791	57.91%
CYP2C9 substrate	+	0.5754	57.54%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	+	0.6112	61.12%
CYP2C9 inhibition	-	0.7482	74.82%
CYP2C19 inhibition	-	0.5555	55.55%
CYP2D6 inhibition	-	0.7875	78.75%
CYP1A2 inhibition	-	0.5862	58.62%
CYP2C8 inhibition	+	0.6827	68.27%
CYP inhibitory promiscuity	-	0.8136	81.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7734	77.34%
Carcinogenicity (trinary)	Non-required	0.7810	78.10%
Eye corrosion	-	0.9822	98.22%
Eye irritation	+	0.6825	68.25%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3848	38.48%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7393	73.93%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.5308	53.08%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5847	58.47%
Acute Oral Toxicity (c)	II	0.5124	51.24%
Estrogen receptor binding	+	0.6584	65.84%
Androgen receptor binding	+	0.6553	65.53%
Thyroid receptor binding	+	0.5223	52.23%
Glucocorticoid receptor binding	+	0.6024	60.24%
Aromatase binding	+	0.5261	52.61%
PPAR gamma	+	0.8470	84.70%
Honey bee toxicity	-	0.9703	97.03%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6760	67.60%
Fish aquatic toxicity	+	0.9948	99.48%

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	97.79%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.94%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.12%	95.17%
CHEMBL230	P35354	Cyclooxygenase-2	86.14%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.15%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.94%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.87%	93.99%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.26%	97.29%
CHEMBL4208	P20618	Proteasome component C5	81.92%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	80.85%	93.31%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 10992138
• LOTUS: LTS0250414
• wikiData: Q105282023