Benzyl octacosanoate

Details

• Internal ID: c41ac2b6-5a88-4739-9490-19eba8a55b1a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: benzyl octacosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1
• InChI: InChI=1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
• InChI Key: ZNQFQCYMBZOKPV-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₂
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.47498122 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 15.40
• Atomic LogP (AlogP): 11.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 28

Synonyms

• 104899-76-5
• DTXSID70761636

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.7151	71.51%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4894	48.94%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9221	92.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7463	74.63%
P-glycoprotein inhibitior	-	0.5299	52.99%
P-glycoprotein substrate	-	0.9350	93.50%
CYP3A4 substrate	-	0.6083	60.83%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.9181	91.81%
CYP2C9 inhibition	-	0.8565	85.65%
CYP2C19 inhibition	-	0.6964	69.64%
CYP2D6 inhibition	-	0.8593	85.93%
CYP1A2 inhibition	+	0.7021	70.21%
CYP2C8 inhibition	+	0.4695	46.95%
CYP inhibitory promiscuity	-	0.7082	70.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5750	57.50%
Eye corrosion	+	0.6538	65.38%
Eye irritation	+	0.5606	56.06%
Skin irritation	-	0.5110	51.10%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7762	77.62%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5556	55.56%
skin sensitisation	-	0.5362	53.62%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.7356	73.56%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.6672	66.72%
Acute Oral Toxicity (c)	III	0.8180	81.80%
Estrogen receptor binding	+	0.5415	54.15%
Androgen receptor binding	-	0.7583	75.83%
Thyroid receptor binding	-	0.5680	56.80%
Glucocorticoid receptor binding	-	0.6075	60.75%
Aromatase binding	-	0.6563	65.63%
PPAR gamma	-	0.6468	64.68%
Honey bee toxicity	-	0.9873	98.73%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7350	73.50%
Fish aquatic toxicity	+	0.9920	99.20%

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	98.05%	99.17%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.56%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	95.36%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.21%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	83.50%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.44%	95.50%
CHEMBL3891	P07384	Calpain 1	83.06%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.44%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.29%	97.64%
CHEMBL240	Q12809	HERG	82.03%	89.76%

Plants that contains it

• Simmondsia chinensis

Cross-Links

• PubChem: 71333361
• LOTUS: LTS0047994
• wikiData: Q82716572