Ningnanmycin
PubChem CID: 44588235
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| Compound Synonyms | ningnanmycin, Ningnamycin, 156410-09-2, beta-D-Glucopyranuronamide, 1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,4-dideoxy-4-[(N-methylglycyl-L-seryl)amino]-, CHEMBL458302, SCHEMBL17193751, HY-N13047 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-3-[[(2S)-3-hydroxy-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]oxane-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | -5.4 |
| Molecular Formula | C16H25N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMNAZJFEONUVTD-KEWDHRJRSA-N |
| Fcsp3 | 0.5625 |
| Logs | -0.329 |
| Rotatable Bond Count | 8.0 |
| Logd | -2.297 |
| Compound Name | Ningnanmycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.176 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.176 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 443.41 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7176112064516135 |
| Inchi | InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9-,10-,11+,12-,15+/m0/s1 |
| Smiles | CNCC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients