Deoxyfusapyrone

Details

• Internal ID: d06b7abc-c0c5-45af-9d00-fabebae6f02c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9E)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
• InChI: InChI=1S/C34H54O8/c1-8-9-10-11-12-21(2)15-23(4)17-24(5)16-22(3)13-14-28(38)34(6,7)29-19-26(36)30(33(40)42-29)32-31(39)27(37)18-25(20-35)41-32/h13-14,16-17,19,21,24-25,27-28,31-32,35-39H,8-12,15,18,20H2,1-7H3/b14-13+,22-16+,23-17+/t21?,24?,25-,27-,28?,31+,32-/m0/s1
• InChI Key: MRMMGDLQIQYRDA-CKYNMZOQSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₈
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.38186868 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 6.60

Synonyms

• 3-(4-Deoxy-xylo-hexopyranosyl)-4-hydroxy-6-(2-hydroxy-1,1,5,7,9,11-hexamethyl-3,5,8-heptadecatrienyl)-2H-pyran-2-one
• DTXSID501017766
• RefChem:919878
• DTXCID201475949
• 3-((2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)-4-hydroxy-6-((4E,6E,9E)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl)pyran-2-one
• 156856-32-5
• 2H-Pyran-2-one, 3-(4-deoxy-beta-xylo-hexopyranosyl)-4-hydroxy-6-(2-hydroxy-1,1,5,7,9,11-hexamethyl-3,5,8-heptadecatrienyl)-
• (1S)-1,5-Anhydro-4-deoxy-1-{4-hydroxy-6-[(4E,6E,9E)-3-hydroxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]-2-oxo-2H-pyran-3-yl}-D-xylo-hexitol

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	99.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.21%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.51%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.91%	97.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.55%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.54%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	94.10%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	94.08%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.99%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.78%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.90%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.65%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.14%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.91%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.37%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.11%	93.99%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.83%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.57%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.77%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.77%	90.08%
CHEMBL4581	P52732	Kinesin-like protein 1	83.60%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.46%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.62%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.35%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54724541
• LOTUS: LTS0199257
• wikiData: Q105170715