Euponin
PubChem CID: 5281465
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| Compound Synonyms | Euponin, 70469-59-9, DTXSID70415122, [(1S,2S,6R,7R,12R,14S)-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (Z)-2-methylbut-2-enoate, C09449, CHEBI:4942, DTXCID90365973, Q27106577 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,6R,7R,12R,14S)-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWNYNBDVMJGLFZ-IUJWRRDJSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.242 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.659 |
| Compound Name | Euponin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3775172000000007 |
| Inchi | InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients