CID 6711881
PubChem CID: 6711881
Connections displayed (default: 10).
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| Compound Synonyms | NSC645754, CHEMBL1982919, NSC-645754, NCI60_015678 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFAYXOLUJJXHCN-YEJLTRTHSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.516 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.214 |
| Compound Name | CID 6711881 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1832334 |
| Inchi | InChI=1S/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3/t14-,16?,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)CC2[C@@]([C@@]13CC[C@]4(O3)COC=C4)(CCCC2(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 Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients