Pelagiomicin A
PubChem CID: 3075266
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| Compound Synonyms | Pelagiomicin A, 173485-80-8, Antibiotic 2088A, LL-14I352-alpha, 3-Hydroxy-L-valine (6-carboxy-4-methoxy-1-phenazinyl)methyl ester, 6-[[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid, DTXSID60169622, L-Valine, 3-hydroxy-, (6-carboxy-4-methoxy-1-phenazinyl)methyl ester, (S)-6-(((2-amino-3-hydroxy-3-methylbutanoyl)oxy)methyl)-9-methoxyphenazine-1-carboxylic acid, 6-((((2S)-2-amino-3-hydroxy-3-methylbutanoyl)oxy)methyl)-9-methoxyphenazine-1-carboxylate, 6-({[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxy}methyl)-9-methoxyphenazine-1-carboxylate, 6-(((2S)-2-amino-3-hydroxy-3-methylbutanoyl)oxymethyl)-9-methoxyphenazine-1-carboxylic acid, LL 14I352alpha, LL 14352-beta, DTXCID5092113, CHEBI:66728, AKOS015913812, HY-121716, Q27135349, L-Valine,3-hydroxy-,(6-carboxy-4-methoxy-1-phenazinyl)methyl ester(9ci) |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H21N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFUOAUKIPVZJLK-QGZVFWFLSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.895 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.5 |
| Compound Name | Pelagiomicin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.143 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3295399793103462 |
| Inchi | InChI=1S/C20H21N3O6/c1-20(2,27)17(21)19(26)29-9-10-7-8-13(28-3)16-14(10)22-12-6-4-5-11(18(24)25)15(12)23-16/h4-8,17,27H,9,21H2,1-3H3,(H,24,25)/t17-/m1/s1 |
| Smiles | CC(C)([C@@H](C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N)O |
| 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