Vibsanin E
PubChem CID: 21582659
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| Compound Synonyms | Vibsanin E, [(E)-2-[(1S,4R,8S,10S,11S,13S)-1,5,5-Trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(E)-2-[(1S,4R,8S,10S,11S,13S)-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C25H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FXXKPLFBIHAEOU-YFIARNFSSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.632 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.911 |
| Compound Name | Vibsanin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4080596000000005 |
| Inchi | InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18+,19+,20+,21-,25-/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients