Pestalactam A
PubChem CID: 54749583
Connections displayed (default: 10).
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| Compound Synonyms | Pestalactam A |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-chloro-4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C10H12ClNO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOKRABNEIOVPKX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.547 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.015 |
| Compound Name | Pestalactam A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 245.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 245.045 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 245.66 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H12ClNO4/c1-10(2,16)4-5-3-6(13)8(14)7(11)9(15)12-5/h3,16H,4H2,1-2H3,(H,12,15)(H,13,14) |
| Smiles | CC(C)(CC1=CC(=O)C(=C(C(=O)N1)Cl)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients