Botryosphaerilactone B
PubChem CID: 44605080
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| Compound Synonyms | Botryosphaerilactone B, (3S,4R,5R)-4-[[(2S,3S,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one, (3S,4R,5R)-4-(((2S,3S,4S)-4-acetyl-3-methyloxolan-2-yl)oxymethyl)-3,5-dimethyloxolan-2-one, CHEBI:221647 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4R,5R)-4-[[(2S,3S,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBYSXXFQLGDNCX-DDQFFZQOSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.054 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.037 |
| Compound Name | Botryosphaerilactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.014315 |
| Inchi | InChI=1S/C14H22O5/c1-7-12(10(4)19-13(7)16)6-18-14-8(2)11(5-17-14)9(3)15/h7-8,10-12,14H,5-6H2,1-4H3/t7-,8-,10+,11+,12-,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H](CO[C@@H]1OC[C@H]2[C@@H](C(=O)O[C@@H]2C)C)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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