(5S)-5-tricosyloxolan-2-one

Details

• Internal ID: b4ee30cb-0069-442c-97d1-a558ee158dc0
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5S)-5-tricosyloxolan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCC1CCC(=O)O1
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1
• InChI: InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25-27(28)29-26/h26H,2-25H2,1H3/t26-/m0/s1
• InChI Key: RATVVPKFLMJAST-SANMLTNESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₂O₂
• Molecular Weight: 408.70 g/mol
• Exact Mass: 408.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 11.90
• Atomic LogP (AlogP): 9.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.6707	67.07%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.4605	46.05%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5535	55.35%
P-glycoprotein inhibitior	-	0.7101	71.01%
P-glycoprotein substrate	-	0.9127	91.27%
CYP3A4 substrate	-	0.5958	59.58%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8634	86.34%
CYP3A4 inhibition	-	0.9096	90.96%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.6249	62.49%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.6255	62.55%
CYP2C8 inhibition	-	0.9182	91.82%
CYP inhibitory promiscuity	-	0.9030	90.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	+	0.6594	65.94%
Eye irritation	+	0.8832	88.32%
Skin irritation	+	0.8099	80.99%
Skin corrosion	-	0.8543	85.43%
Ames mutagenesis	-	0.9152	91.52%
Human Ether-a-go-go-Related Gene inhibition	-	0.5394	53.94%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5701	57.01%
skin sensitisation	-	0.5935	59.35%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8542	85.42%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5224	52.24%
Acute Oral Toxicity (c)	III	0.6100	61.00%
Estrogen receptor binding	-	0.7352	73.52%
Androgen receptor binding	-	0.8229	82.29%
Thyroid receptor binding	-	0.4870	48.70%
Glucocorticoid receptor binding	-	0.4910	49.10%
Aromatase binding	-	0.8100	81.00%
PPAR gamma	+	0.5554	55.54%
Honey bee toxicity	-	0.9885	98.85%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7904	79.04%
Fish aquatic toxicity	+	0.8534	85.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.53%	90.24%
CHEMBL230	P35354	Cyclooxygenase-2	90.16%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	89.55%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.27%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.15%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.54%	92.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.52%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.03%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.07%	100.00%

Plants that contains it

• Flourensia cernua

Cross-Links

• PubChem: 10982443
• LOTUS: LTS0018371
• wikiData: Q105232868