(4R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one
PubChem CID: 163036546
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,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 | 0.9 |
| Molecular Formula | C21H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQNWZSDLRNNPNH-QXRHVDDYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.652 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.651 |
| Compound Name | (4R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[(2R,3R,4S,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 | 396.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4691760000000014 |
| Inchi | InChI=1S/C21H32O7/c1-12(5-6-15-13(2)9-14(23)10-21(15,3)4)7-8-27-20-19(26)18(25)17(24)16(11-22)28-20/h5-7,9,15-20,22,24-26H,8,10-11H2,1-4H3/b6-5+,12-7+/t15-,16+,17+,18-,19+,20+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1/C=C/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)(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