Dactylfungin B

Details

• Internal ID: 1629f7f4-5588-448a-a30d-d8565e759a09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,14E,16E,18E)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one
• InChI: InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3/b12-11+,15-14+,26-16+,27-13+,28-19+/t25?,29?,30?,31?,32-,34-,35?,38+,39-/m0/s1
• InChI Key: RFFNWAQLYUMOFF-CKGFFVAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₉
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.45503361 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 7.40

Synonyms

• Dactylfungin A
• 146935-35-5
• 146935-36-6
• 4H-Pyran-4-one, 3-(4-deoxy-beta-xylo-hexopyranosyl)-2-hydroxy-6-(2-hydroxy-7-(hydroxymethyl)-1,1,5,9,11,13,17,19-octamethyl-3,5,13,15,17-heneicosapentaenyl)-
• 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxy-6-[(4E,6E,14E,16E,18E)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-4-one
• 2H-Pyran-2-one, 3-(4-deoxy-beta-xylo-hexopyranosyl)-4-hydroxy-6-(2-hydroxy-7-(hydroxymethyl)-1,1,5,9,11,13,17,19-octamethyl-3,5,13,15,17-heneicosapentaenyl)-
• 2H-Pyran-2-one,3-(4-deoxy-beta-xylo-hexopyranosyl)-4-hydroxy-6-(2-hydroxy-7-(hydroxymethyl)-1,1,5,9,11,13,17,19-octamethyl-3,5,13,15,17-heneicosa- pentaenyl)-
• 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,14E,16E,18E)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one
• 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-2-hydroxy-6-[(3E,5E,13E,15E,17E)-2-hydroxy-7-(hydroxymethyl)-1,1,5,9,11,13,17,19-octamethyl-henicosa-3,5,13,15,17-pentaenyl]pyran-4-one
• 3-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4-hydroxy-6-[(3E,5E,13E,15E,17E)-2-hydroxy-7-(hydroxymethyl)-1,1,5,9,11,13,17,19-octamethyl-henicosa-3,5,13,15,17-pentaenyl]pyran-2-one
• 4H-Pyran-4-one, 3-(4-deoxy-beta-xylo-hexopyranosyl)-2-hydroxy-6-(2-hydroxy-7-(hyd- roxymethyl)-1,1,5,9,11,13,17,19-octamethyl-3,5,13,15,17-heneicosa- pentaenyl)-(2S,3R,4S,6S)-

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	99.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.49%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	96.44%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	93.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.98%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.76%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.63%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.16%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.99%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.54%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.19%	89.34%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.73%	90.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.14%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.12%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.10%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.85%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.60%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	83.27%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.88%	96.95%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.10%	88.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.81%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54686926
• LOTUS: LTS0082908
• wikiData: Q105235357