Cyanopeptolin 880

Details

• Internal ID: 13f38687-292a-4c35-a32b-27df6fb53f2f
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxy-2-methoxypropanamide
• InChI: InChI=1S/C45H64N6O12/c1-8-25(3)36-45(61)63-27(5)37(49-41(57)34(24-52)62-7)42(58)46-31(20-17-28-15-18-30(53)19-16-28)39(55)47-32-21-22-35(54)51(43(32)59)38(26(4)9-2)44(60)50(6)33(40(56)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-54H,8-9,17,20-24H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)/t25-,26-,27+,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1
• InChI Key: AQKSWWARSJIVMX-LUSPZTBSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₄N₆O₁₂
• Molecular Weight: 881.00 g/mol
• Exact Mass: 880.45822150 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 4.00

Synonyms

• (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxy-2-methoxypropanamide
• DTXSID401046499
• (2R)-N-((2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis((2S)-butan-2-yl)-21-hydroxy-15-(2-(4-hydroxyphenyl)ethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)-3-hydroxy-2-methoxypropanamide
• RefChem:129081
• DTXCID101528325
• SCHEMBL29885937
• CHEBI:202808

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	99.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.72%	94.45%
CHEMBL4072	P07858	Cathepsin B	94.70%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.08%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	93.99%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.15%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.01%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.78%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.73%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.37%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.18%	92.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.04%	97.14%
CHEMBL255	P29275	Adenosine A2b receptor	88.36%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.22%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.31%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.67%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.43%	99.23%
CHEMBL268	P43235	Cathepsin K	84.63%	96.85%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.71%	97.25%
CHEMBL3837	P07711	Cathepsin L	82.44%	96.61%
CHEMBL1949	P62937	Cyclophilin A	81.15%	98.57%
CHEMBL4040	P28482	MAP kinase ERK2	80.19%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25209870
• LOTUS: LTS0075347
• wikiData: Q77373670