Preaspernidgulene A1

Details

• Internal ID: 25a37603-9143-4d36-ae8d-1e0ba03fe0ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
• SMILES (Canonical): CC1C(OC(=O)C(=C1O)C)C(=CC=CC=CC(=CC(=CC(=CC(=O)O)C)C)C)C
• SMILES (Isomeric): C[C@H]1[C@@H](OC(=O)C(=C1O)C)C(=CC=CC=CC(=CC(=CC(=CC(=O)O)C)C)C)C
• InChI: InChI=1S/C24H30O5/c1-15(12-16(2)13-17(3)14-21(25)26)10-8-7-9-11-18(4)23-19(5)22(27)20(6)24(28)29-23/h7-14,19,23,27H,1-6H3,(H,25,26)/t19-,23+/m1/s1
• InChI Key: PZEYJJNSSWZZBI-XXBNENTESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₅
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 6.30

Synonyms

• 13-[(2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
• 13-((2R,3S)-4-hydroxy-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoic acid
• 13-((2R,3S)-4-Hydroxy-3,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoate
• 13-[(2R,3S)-4-Hydroxy-3,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,5,7-trimethyltetradeca-2,4,6,8,10,12-hexaenoate
• RefChem:175769
• CHEBI:227071

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
CHEMBL4040	P28482	MAP kinase ERK2	99.55%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	92.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL1870	P28702	Retinoid X receptor beta	90.83%	95.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	89.85%	91.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.26%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	83.86%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.80%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.79%	91.11%
CHEMBL2581	P07339	Cathepsin D	80.91%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682297
• LOTUS: LTS0082065
• wikiData: Q105216942