2-Acetyl-1,3-diferuloylglycerol
PubChem CID: 46886777
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| Compound Synonyms | CHEMBL1096251, 2-acetyl-1,3-diferuloylglycerol |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C25H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVZMOVKKIOLLAD-JMQWPVDRSA-N |
| Fcsp3 | 0.24 |
| Rotatable Bond Count | 14.0 |
| Compound Name | 2-Acetyl-1,3-diferuloylglycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.153 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.302646885714287 |
| Inchi | InChI=1S/C25H26O10/c1-16(26)35-19(14-33-24(29)10-6-17-4-8-20(27)22(12-17)31-2)15-34-25(30)11-7-18-5-9-21(28)23(13-18)32-3/h4-13,19,27-28H,14-15H2,1-3H3/b10-6+,11-7+ |
| Smiles | CC(=O)OC(COC(=O)/C=C/C1=CC(=C(C=C1)O)OC)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients