Botryosphaerinone
PubChem CID: 102161310
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| Compound Synonyms | Botryosphaerinone, 2-[(1S,2S)-4-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid, 2-((1S,2S)-4-oxo-2-((2Z)-Pent-2-en-1-yl)cyclopentyl)acetate, 2-((1S,2S)-4-oxo-2-((Z)-pent-2-enyl)cyclopentyl)acetic acid, 2-[(1S,2S)-4-oxo-2-[(2Z)-Pent-2-en-1-yl]cyclopentyl]acetate, CHEBI:199038 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2S)-4-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUAYBDNKDWXWEX-CMIOBCHKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.255 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.237 |
| Compound Name | Botryosphaerinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7334925999999995 |
| Inchi | InChI=1S/C12H18O3/c1-2-3-4-5-9-6-11(13)7-10(9)8-12(14)15/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1 |
| Smiles | CC/C=C\C[C@H]1CC(=O)C[C@H]1CC(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients