4-[[1-[(10-Benzyl-15,30-dihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentazatetracyclo[25.4.0.03,8.013,18]hentriacont-27-en-23-yl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxo-2-propan-2-ylbutanoic acid

Details

• Internal ID: d623eb27-21e3-483c-a6fe-52f72ca3d6d1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 4-[[1-[(10-benzyl-15,30-dihydroxy-24,31-dimethyl-2,9,12,19,22,26-hexaoxo-25-oxa-1,8,11,18,21-pentazatetracyclo[25.4.0.03,8.013,18]hentriacont-27-en-23-yl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxo-2-propan-2-ylbutanoic acid
• SMILES (Canonical): CC1C(CC=C2N1C(=O)C3CCCCN3C(=O)C(NC(=O)C4CC(CCN4C(=O)CNC(=O)C(C(OC2=O)C)NC(=O)C(CC5=CC=CC=C5)N(C)C(=O)CC(C(C)C)C(=O)O)O)CC6=CC=CC=C6)O
• SMILES (Isomeric): CC1C(CC=C2N1C(=O)C3CCCCN3C(=O)C(NC(=O)C4CC(CCN4C(=O)CNC(=O)C(C(OC2=O)C)NC(=O)C(CC5=CC=CC=C5)N(C)C(=O)CC(C(C)C)C(=O)O)O)CC6=CC=CC=C6)O
• InChI: InChI=1S/C51H67N7O13/c1-29(2)35(50(68)69)27-42(61)55(5)39(25-33-16-10-7-11-17-33)45(63)54-44-31(4)71-51(70)38-19-20-41(60)30(3)58(38)49(67)37-18-12-13-22-57(37)48(66)36(24-32-14-8-6-9-15-32)53-46(64)40-26-34(59)21-23-56(40)43(62)28-52-47(44)65/h6-11,14-17,19,29-31,34-37,39-41,44,59-60H,12-13,18,20-28H2,1-5H3,(H,52,65)(H,53,64)(H,54,63)(H,68,69)
• InChI Key: HAEJOGZRLRGRCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₇N₇O₁₃
• Molecular Weight: 986.10 g/mol
• Exact Mass: 985.47968522 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 2.50

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	99.80%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.72%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.30%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.26%	93.03%
CHEMBL226	P30542	Adenosine A1 receptor	92.03%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.79%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.20%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.18%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.05%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.03%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.00%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.55%	89.00%
CHEMBL4801	P29466	Caspase-1	87.25%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.55%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.97%	95.83%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.93%	91.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.70%	96.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.62%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.42%	99.17%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162816509
• LOTUS: LTS0123217
• wikiData: Q105137077