Theobroxide
PubChem CID: 10898814
Connections displayed (default: 10).
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| Compound Synonyms | Theobroxide, (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 187.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C7H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OICXPDKRWDNGQZ-WNJXEPBRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.927 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.339 |
| Compound Name | Theobroxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 142.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.015745200000000015 |
| Inchi | InChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients