1-(3,5-Dihydroxyphenyl)tridecan-2-ol 2-acetate

Details

• Internal ID: 94549df7-00cc-4684-8cd7-63ea99031cca
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 1-(3,5-dihydroxyphenyl)tridecan-2-yl acetate
• SMILES (Canonical): CCCCCCCCCCCC(CC1=CC(=CC(=C1)O)O)OC(=O)C
• SMILES (Isomeric): CCCCCCCCCCCC(CC1=CC(=CC(=C1)O)O)OC(=O)C
• InChI: InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-21(25-17(2)22)15-18-13-19(23)16-20(24)14-18/h13-14,16,21,23-24H,3-12,15H2,1-2H3
• InChI Key: RTGVWTSNGMNSBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₄
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 4
• 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	+	0.9643	96.43%
Caco-2	+	0.5740	57.40%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8179	81.79%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7077	70.77%
P-glycoprotein inhibitior	-	0.6282	62.82%
P-glycoprotein substrate	-	0.7480	74.80%
CYP3A4 substrate	+	0.5061	50.61%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	+	0.7663	76.63%
CYP2C9 inhibition	-	0.6168	61.68%
CYP2C19 inhibition	+	0.5286	52.86%
CYP2D6 inhibition	-	0.7841	78.41%
CYP1A2 inhibition	-	0.6294	62.94%
CYP2C8 inhibition	-	0.5945	59.45%
CYP inhibitory promiscuity	-	0.6330	63.30%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8034	80.34%
Carcinogenicity (trinary)	Non-required	0.7574	75.74%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.8021	80.21%
Skin irritation	-	0.7415	74.15%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8470	84.70%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5229	52.29%
skin sensitisation	-	0.6485	64.85%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	+	0.7372	73.72%
Androgen receptor binding	+	0.5639	56.39%
Thyroid receptor binding	+	0.7253	72.53%
Glucocorticoid receptor binding	+	0.6977	69.77%
Aromatase binding	-	0.6004	60.04%
PPAR gamma	+	0.8587	85.87%
Honey bee toxicity	-	0.9565	95.65%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7849	78.49%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.55%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.49%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.50%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	88.33%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.41%	97.29%
CHEMBL236	P41143	Delta opioid receptor	86.55%	99.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.36%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.02%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.29%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.32%	95.89%

Plants that contains it

• Ononis natrix
• Ononis pubescens
• Ononis viscosa

Cross-Links

• PubChem: 14632935
• LOTUS: LTS0023738
• wikiData: Q105245135