Tridecyl behenate

Details

• Internal ID: 391c357f-6ff1-4b4c-9729-faa070c475b4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: tridecyl docosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC
• InChI: InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-14-12-10-8-6-4-2/h3-34H2,1-2H3
• InChI Key: VBCBSDJKFLGBIX-UHFFFAOYSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₇₀O₂
• Molecular Weight: 522.90 g/mol
• Exact Mass: 522.53758147 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.80
• Atomic LogP (AlogP): 12.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 32

Synonyms

• 42233-08-9
• tridecyl docosanoate
• SCHEMBL236962
• DTXSID40624401

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	-	0.6457	64.57%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7707	77.07%
P-glycoprotein inhibitior	-	0.5756	57.56%
P-glycoprotein substrate	-	0.9492	94.92%
CYP3A4 substrate	-	0.6020	60.20%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8862	88.62%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9125	91.25%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5945	59.45%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5915	59.15%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.5411	54.11%
Androgen receptor binding	-	0.8563	85.63%
Thyroid receptor binding	-	0.5405	54.05%
Glucocorticoid receptor binding	-	0.6722	67.22%
Aromatase binding	-	0.7319	73.19%
PPAR gamma	-	0.5591	55.91%
Honey bee toxicity	-	0.9882	98.82%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7618	76.18%
Fish aquatic toxicity	+	0.9484	94.84%

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	96.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.74%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.37%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.20%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	90.93%	89.63%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	87.08%	98.03%
CHEMBL2885	P07451	Carbonic anhydrase III	84.93%	87.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.01%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.53%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	83.45%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.92%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.24%	100.00%

Plants that contains it

• Artocarpus integer

Cross-Links

• PubChem: 22287906
• LOTUS: LTS0127616
• wikiData: Q82529071