Cytospolide E

Details

• Internal ID: f93c4e04-ee98-449d-9738-4667cd9608de
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,3S,6Z,8R,9S)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• SMILES (Canonical): CCCCCC1C(CCC=CC(C(C(=O)O1)C)O)O
• SMILES (Isomeric): CCCCC[C@@H]1[C@H](CC/C=C\[C@H]([C@@H](C(=O)O1)C)O)O
• InChI: InChI=1S/C15H26O4/c1-3-4-5-10-14-13(17)9-7-6-8-12(16)11(2)15(18)19-14/h6,8,11-14,16-17H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,12+,13-,14+/m0/s1
• InChI Key: KLJUONGZMIGRSR-NRTWXSFBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.14%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.46%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.88%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.36%	90.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.14%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.69%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102458903
• LOTUS: LTS0067858
• wikiData: Q77559876