cyclo[DL-N(Me)Ala-bAla-DL-OGly(allyl)-DL-N(Me)Ala-DL-xiIle-DL-N(Me)Val]

Details

• Internal ID: ec3dfc61-80c6-4b69-a29b-51a8d6c7d972
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 8-butan-2-yl-4,5,10,13,14-pentamethyl-11-propan-2-yl-2-prop-2-enyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-3,6,9,12,15,19-hexone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N(C(C(=O)N1)C)C)CC=C)C)C)C(C)C)C
• SMILES (Isomeric): CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N(C(C(=O)N1)C)C)CC=C)C)C)C(C)C)C
• InChI: InChI=1S/C28H47N5O7/c1-11-13-20-26(37)31(8)19(7)25(36)30-22(17(5)12-2)27(38)33(10)23(16(3)4)28(39)32(9)18(6)24(35)29-15-14-21(34)40-20/h11,16-20,22-23H,1,12-15H2,2-10H3,(H,29,35)(H,30,36)
• InChI Key: GXMZNNUZVSHOOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₇N₅O₇
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.34754886 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 2.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.23%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.69%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	95.55%	94.75%
CHEMBL299	P17252	Protein kinase C alpha	95.25%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	95.07%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	92.92%	98.59%
CHEMBL1949	P62937	Cyclophilin A	92.28%	98.57%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.32%	96.31%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.58%	92.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.46%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.79%	95.93%
CHEMBL4072	P07858	Cathepsin B	87.45%	93.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.26%	93.40%
CHEMBL4616	Q92847	Ghrelin receptor	85.85%	92.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.77%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.59%	94.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.50%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.09%	93.00%
CHEMBL228	P31645	Serotonin transporter	84.55%	95.51%
CHEMBL3837	P07711	Cathepsin L	83.47%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.00%	94.45%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	82.66%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.59%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.47%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.65%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.52%	89.67%
CHEMBL4208	P20618	Proteasome component C5	81.10%	90.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.73%	80.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.71%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.03%	95.71%

Plants that contains it

• Piper amalago

Cross-Links

• PubChem: 163065621
• LOTUS: LTS0233091
• wikiData: Q105327131