Oscillaginin B
PubChem CID: 44825956
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| Compound Synonyms | oscillaginin B, (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid, (2S)-2-(((2S)-2-(((2S)-2-(((2S,3R)-3-amino-2-hydroxydecanoyl)amino)-3-hydroxypropanoyl)-methylamino)-3-methylbutanoyl)amino)-4-(4-hydroxyphenyl)butanoic acid, MLS002699326, CHEBI:216480, DTXSID601047267, SMR001563267 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C29H48N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAFNVISAZDFOJC-RYWAYVEBSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -1.119 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.29 |
| Compound Name | Oscillaginin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.347 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1233752829268315 |
| Inchi | InChI=1S/C29H48N4O8/c1-5-6-7-8-9-10-21(30)25(36)27(38)32-23(17-34)28(39)33(4)24(18(2)3)26(37)31-22(29(40)41)16-13-19-11-14-20(35)15-12-19/h11-12,14-15,18,21-25,34-36H,5-10,13,16-17,30H2,1-4H3,(H,31,37)(H,32,38)(H,40,41)/t21-,22+,23+,24+,25+/m1/s1 |
| Smiles | CCCCCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients