Litsealactone B

Details

• Internal ID: dd33e17c-03bb-4693-ac17-c1d62b07db3a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,4S,5S)-3-[(E)-dodec-1-en-11-ynyl]-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CC1C(C(C(=O)O1)C=CCCCCCCCCC#C)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H](C(=O)O1)/C=C/CCCCCCCCC#C)O
• InChI: InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,12-16,18H,4-11H2,2H3/b13-12+/t14-,15+,16+/m0/s1
• InChI Key: PXTVBTOIMPMCRQ-JDCHRCQMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.40

Synonyms

• CHEMBL461617
• SCHEMBL17651641

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.06%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.46%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	86.89%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.80%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.99%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL1829	O15379	Histone deacetylase 3	82.73%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.00%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.54%	86.33%

Plants that contains it

• Litsea japonica

Cross-Links

• PubChem: 11219681
• LOTUS: LTS0086724
• wikiData: Q105216387