CID 5088773
PubChem CID: 5088773
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQLCWZJEAYGVQE-UHFFFAOYSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.835 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.845 |
| Compound Name | CID 5088773 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.005328 |
| Inchi | InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3 |
| Smiles | CC1CC2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients