trans-3-Octadecyl-4-tridecyloxetan-2-one

Details

• Internal ID: 25b212db-aacb-49b1-b71e-c3d98391433e
• Taxonomy: Organoheterocyclic compounds > Lactones > Beta propiolactones
• IUPAC Name: (3S,4S)-3-octadecyl-4-tridecyloxetan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCC1C(OC1=O)CCCCCCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC[C@H]1[C@@H](OC1=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3/t32-,33-/m0/s1
• InChI Key: RKOCOEJHUKVQSU-LQJZCPKCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₆O₂
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.50628134 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 16.20

Synonyms

• Nocardiolactone
• SCHEMBL19514928

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.63%	89.63%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.98%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.19%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.90%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.99%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.06%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.17%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11214333
• LOTUS: LTS0093630
• wikiData: Q105238617