Pelagiomicin B
PubChem CID: 21773911
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| Compound Synonyms | Pelagiomicin B, 6-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid, 6-((((2S)-2-amino-3-methylbutanoyl)oxy)methyl)-9-methoxyphenazine-1-carboxylate, 6-(((2S)-2-amino-3-methylbutanoyl)oxymethyl)-9-methoxyphenazine-1-carboxylic acid, 6-({[(2S)-2-amino-3-methylbutanoyl]oxy}methyl)-9-methoxyphenazine-1-carboxylate, CHEBI:198897, 173485-81-9 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H21N3O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIEWZDRTLBDIHP-HNNXBMFYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.977 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.854 |
| Compound Name | Pelagiomicin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.148 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.125104800000001 |
| Inchi | InChI=1S/C20H21N3O5/c1-10(2)15(21)20(26)28-9-11-7-8-14(27-3)18-16(11)22-13-6-4-5-12(19(24)25)17(13)23-18/h4-8,10,15H,9,21H2,1-3H3,(H,24,25)/t15-/m0/s1 |
| Smiles | CC(C)[C@@H](C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Kousa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients