5-(11-Methoxytridecyl)benzene-1,3-diol

Details

• Internal ID: 8d2e979f-940d-406c-a98b-84c9a5b0708f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-(11-methoxytridecyl)benzene-1,3-diol
• SMILES (Canonical): CCC(CCCCCCCCCCC1=CC(=CC(=C1)O)O)OC
• SMILES (Isomeric): CCC(CCCCCCCCCCC1=CC(=CC(=C1)O)O)OC
• InChI: InChI=1S/C20H34O3/c1-3-20(23-2)13-11-9-7-5-4-6-8-10-12-17-14-18(21)16-19(22)15-17/h14-16,20-22H,3-13H2,1-2H3
• InChI Key: XNJWYCQLFRFMLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.8114	81.14%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8331	83.31%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8573	85.73%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7354	73.54%
P-glycoprotein inhibitior	-	0.7451	74.51%
P-glycoprotein substrate	-	0.6661	66.61%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3935	39.35%
CYP3A4 inhibition	+	0.6073	60.73%
CYP2C9 inhibition	-	0.6966	69.66%
CYP2C19 inhibition	+	0.5537	55.37%
CYP2D6 inhibition	-	0.7728	77.28%
CYP1A2 inhibition	-	0.5091	50.91%
CYP2C8 inhibition	-	0.5651	56.51%
CYP inhibitory promiscuity	+	0.5423	54.23%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.7934	79.34%
Carcinogenicity (trinary)	Non-required	0.7433	74.33%
Eye corrosion	-	0.9058	90.58%
Eye irritation	-	0.5734	57.34%
Skin irritation	-	0.6373	63.73%
Skin corrosion	-	0.8434	84.34%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8772	87.72%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7092	70.92%
skin sensitisation	-	0.6088	60.88%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5131	51.31%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6683	66.83%
Acute Oral Toxicity (c)	III	0.8011	80.11%
Estrogen receptor binding	+	0.7677	76.77%
Androgen receptor binding	-	0.5197	51.97%
Thyroid receptor binding	+	0.8229	82.29%
Glucocorticoid receptor binding	-	0.4736	47.36%
Aromatase binding	-	0.4826	48.26%
PPAR gamma	+	0.9227	92.27%
Honey bee toxicity	-	0.9249	92.49%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5562	55.62%
Fish aquatic toxicity	+	0.8729	87.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.93%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.72%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.55%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.35%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.86%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%

Plants that contains it

• Ononis pubescens

Cross-Links

• PubChem: 162968191
• LOTUS: LTS0119596
• wikiData: Q105331730