CID 101685533
PubChem CID: 101685533
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYWYXDQVIHVOOS-YXJJOUJBSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.404 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.539 |
| Compound Name | CID 101685533 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9053496000000014 |
| Inchi | InChI=1S/C22H34O6/c1-14(23)27-20(5)16(24)11-15-18(2,3)7-6-8-19(15,4)22(20)10-9-21(28-22)12-17(25)26-13-21/h15,17,25H,6-13H2,1-5H3/t15-,17-,19-,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C)C |
| Nring | 4.0 |
| 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 Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients