Jubanine C
PubChem CID: 131752168
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| Compound Synonyms | Jubanine C, 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, Jubanine-C, 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, CHEBI:185337, 159226-00-3, 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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1C(C)CC(CC2CCCCC2)C(C)CCCC2CCC(CC2)CC1C1CCCCC1)C1CCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCC=O)NCCCC5C=O)NCC=O)NCCcccccc6)))))))C=O)N/C=CccccOC%14cccccc6))))))))cc6))))))))))))))))))))))NC)C)))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Alkaloid from the stem bark of Zizyphus jujuba (Chinese date). Jubanine C is found in fruits. |
| Scaffold Graph Node Level | OC(NC1C(O)NC(CC2CCCCC2)C(O)NCCC2CCC(CC2)OC1C1CCCCC1)C1CCCN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| 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 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H47N5O5 |
| Scaffold Graph Node Bond Level | O=C(NC1C(=O)NC(Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)OC1c1ccccc1)C1CCCN1 |
| Inchi Key | JMILOTKBOBTKBB-FCQUAONHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 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-carboximidate, Jubanine-C, Jubanine C, jubanine c |
| Substituent Name | Cyclic alpha peptide, Alpha-amino acid or derivatives, N-acylpyrrolidine, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Cyclic carboximidic acid, Tertiary carboxylic acid amide, Pyrrolidine, Tertiary aliphatic amine, Tertiary amine, Carboxamide group, Oxacycle, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Jubanine C |
| Kingdom | Organic compounds |
| Exact Mass | 665.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 665.358 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 665.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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- |
| Smiles | 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 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oligopeptides |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788171360536