2-methyl-1-[(1R,9R,12S,13S)-3,5,13-trihydroxy-12-(2-hydroxypropan-2-yl)-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl]propan-1-one
PubChem CID: 132566290
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3953450 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-methyl-1-[(1R,9R,12S,13S)-3,5,13-trihydroxy-12-(2-hydroxypropan-2-yl)-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBGZNGZEWBUPKR-KUMCFWLYSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.21 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.872 |
| Compound Name | 2-methyl-1-[(1R,9R,12S,13S)-3,5,13-trihydroxy-12-(2-hydroxypropan-2-yl)-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-yl]propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7102848307692318 |
| Inchi | InChI=1S/C20H28O6/c1-9(2)16(23)15-12(22)8-11(21)14-13-10(19(3,4)25)6-7-20(5,18(13)24)26-17(14)15/h8-10,13,18,21-22,24-25H,6-7H2,1-5H3/t10-,13+,18-,20+/m0/s1 |
| Smiles | CC(C)C(=O)C1=C(C=C(C2=C1O[C@@]3(CC[C@@H]([C@H]2[C@@H]3O)C(C)(C)O)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients