9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Details

• Internal ID: 81b5848e-4071-4fe4-ab27-0117e6556464
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-12-[[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C54H78N12O25/c1-19(21-5-3-2-4-6-21)31-47(84)60-23(11-20-7-9-22(10-8-20)87-51-43(81)40(78)44(29(18-70)90-51)91-52-42(80)39(77)37(75)28(17-69)89-52)46(83)64-32(34(72)24-12-58-53(55)62-24)49(86)65-33(48(85)61-25(15-67)45(82)57-14-30(71)63-31)35(73)26-13-59-54(56)66(26)50-41(79)38(76)36(74)27(16-68)88-50/h2-10,19,23-29,31-44,50-52,67-70,72-81H,11-18H2,1H3,(H2,56,59)(H,57,82)(H,60,84)(H,61,85)(H,63,71)(H,64,83)(H,65,86)(H3,55,58,62)
• InChI Key: NDAFEWFOUCZEQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₈N₁₂O₂₅
• Molecular Weight: 1295.30 g/mol
• Exact Mass: 1294.52010602 g/mol
• Topological Polar Surface Area (TPSA): 596.00 Ų
• XlogP: -9.00

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
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.09%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.87%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.84%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.39%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.32%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.79%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.84%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.84%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	91.21%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	90.87%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.96%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	89.06%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.17%	90.00%
CHEMBL4447	Q9Y337	Kallikrein 5	86.22%	87.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.74%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.81%	95.89%
CHEMBL1801	P00747	Plasminogen	84.72%	92.44%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.57%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.02%	95.83%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.76%	96.31%
CHEMBL4422	O14842	Free fatty acid receptor 1	81.95%	93.33%
CHEMBL3384	Q16512	Protein kinase N1	81.61%	80.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.36%	89.67%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.11%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22278309
• LOTUS: LTS0183404
• wikiData: Q104172330