DKxanthene 556

Details

• Internal ID: 642e9a26-2382-40f5-934d-bbe25032d839
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 4-amino-2-[[(2E,4E,6E,8E,10E,12E,14E,16E)-2-methyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenoyl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C32H36N4O5/c1-24(31(38)36-28(32(39)40)23-29(33)37)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-27-25(2)41-30(35-27)21-20-26-18-16-22-34-26/h3-22,25,27-28,34H,23H2,1-2H3,(H2,33,37)(H,36,38)(H,39,40)/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+,19-15+,21-20+,24-17+/t25-,27-,28?/m1/s1
• InChI Key: JGWQTBBYPIXQNM-XUYNYAPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆N₄O₅
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.26857026 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 4.30

Synonyms

• 4-amino-2-[[(2E,4E,6E,8E,10E,12E,14E,16E)-2-methyl-17-[(4R,5R)-5-methyl-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaenoyl]amino]-4-oxobutanoic acid
• 2-(((2E,4E,6E,8E,10E,12E,14E,16E)-1-hydroxy-2-methyl-17-((4R,5R)-5-methyl-2-((e)-2-(1H-pyrrol-2-yl)ethenyl)-4,5-dihydro-1,3-oxazol-4-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene)amino)-3-(C-hydroxycarbonimidoyl)propanoate
• 2-{[(2E,4E,6E,8E,10E,12E,14E,16E)-1-hydroxy-2-methyl-17-[(4R,5R)-5-methyl-2-[(e)-2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoate
• 4-amino-2-(((2E,4E,6E,8E,10E,12E,14E,16E)-2-methyl-17-((4R,5R)-5-methyl-2-((E)-2-(1H-pyrrol-2-yl)ethenyl)-4,5-dihydro-1,3-oxazol-4-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoyl)amino)-4-oxobutanoic acid
• RefChem:135299
• SCHEMBL29884964
• CHEBI:221797

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	97.69%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.29%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.18%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.97%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.18%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.24%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.09%	94.73%
CHEMBL5028	O14672	ADAM10	84.08%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720631
• LOTUS: LTS0026716
• wikiData: Q105127751