Jubanine C

Details

• Internal ID: f2c0ffea-2310-44cc-adbc-d5e4a087fdc5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)C=CNC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C
• SMILES (Isomeric): CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)/C=C\NC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C
• InChI: InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23-22-
• InChI Key: JMILOTKBOBTKBB-FCQUAONHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₇N₅O₅
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.35771962 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 5.40

Synonyms

• CHEBI:185337
• N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid
• N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide

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	99.52%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.78%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.34%	97.64%
CHEMBL204	P00734	Thrombin	93.37%	96.01%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.82%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.80%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.46%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.48%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	89.03%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.72%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.56%	85.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.74%	98.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.54%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.25%	96.47%
CHEMBL2514	O95665	Neurotensin receptor 2	85.69%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.64%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.50%	100.00%
CHEMBL2327	P21452	Neurokinin 2 receptor	84.02%	98.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.96%	97.50%
CHEMBL3837	P07711	Cathepsin L	83.82%	96.61%
CHEMBL4208	P20618	Proteasome component C5	83.77%	90.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.58%	82.69%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.37%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.25%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.90%	97.50%

Plants that contains it

• Ziziphus jujuba

Cross-Links

• PubChem: 131752168
• LOTUS: LTS0224755
• wikiData: Q105131446