CID 163009139
PubChem CID: 163009139
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H26Br2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUPATMDWGLYFMG-ACLHWCFASA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.816 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.371 |
| Compound Name | CID 163009139 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.013 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.015 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 494.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.707464000000002 |
| Inchi | InChI=1S/C19H26Br2O5/c1-4-16(21)17-9-5-6-10-18(26-17)19(25-14(3)23)12-15(8-7-11-20)24-13(2)22/h5-6,8,11,15-19H,4,9-10,12H2,1-3H3/t7?,15-,16+,17-,18+,19+/m1/s1 |
| Smiles | CC[C@@H]([C@H]1CC=CC[C@H](O1)[C@H](C[C@@H](C=C=CBr)OC(=O)C)OC(=O)C)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients