Ceanothamine B
PubChem CID: 5316533
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| Compound Synonyms | Ceanothamine B, 2-(Dimethylamino)-4-methyl-N-[3-(1-methylethyl)-7-(1-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]-hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9CI |
|---|---|
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Description | Alkaloid from Ceanothus americanus (New Jersey tea) and Zizyphus jujuba variety inermis. Adouetine X is found in tea and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 5.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C28H44N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMVRKRVDDRUXPW-PFONDFGASA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.093 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Logd | 4.303 |
| Synonyms | 2-(Dimethylamino)-4-methyl-N-[3-(1-methylethyl)-7-(1-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]-hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9CI, Ceanothamine B, 2-(dimethylamino)-4-Methyl-N-[3-(1-methylethyl)-7-(1-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]-hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9ci, Ceanothamine b, N-[(10Z)-7-(Butan-2-yl)-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidate |
| Compound Name | Ceanothamine B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.336 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.420374133333334 |
| Inchi | InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14- |
| Smiles | CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Waltheria Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients