(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one
PubChem CID: 162879006
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMGQCIZHFNQTAO-RIGSANDYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.339 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.06 |
| Compound Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.8879698000000014 |
| Inchi | InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+/t15-,16-,17-,18+,19-,21-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(/C=C/C(=C/CO[C@H]2[C@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gnaphalium Gaudichaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rumex Dentatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sanguinaria Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients