Phyllostachysin D
PubChem CID: 16081682
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| Compound Synonyms | phyllostachysin D, (1R,2R,4R,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-11,15-dione, (1R,2R,4R,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione, CHEMBL562426, 905947-12-8 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4R,9R,10S,12R,13S,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-11,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUBYXQHOQJVLBR-ZWLTYPOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.369 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.443 |
| Compound Name | Phyllostachysin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9957218 |
| Inchi | InChI=1S/C20H28O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-13,15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,17-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients