2-Acetyl-1,3-di-p-coumaroylglycerol
PubChem CID: 46886813
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| Compound Synonyms | CHEMBL1096600, SCHEMBL24449292, 2-acetyl-1,3-di-p-coumaroylglycerol |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C23H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLRAKBZPZXCSQN-PWHKKFIBSA-N |
| Fcsp3 | 0.1739130434782608 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 2-Acetyl-1,3-di-p-coumaroylglycerol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.132861812903227 |
| Inchi | InChI=1S/C23H22O8/c1-16(24)31-21(14-29-22(27)12-6-17-2-8-19(25)9-3-17)15-30-23(28)13-7-18-4-10-20(26)11-5-18/h2-13,21,25-26H,14-15H2,1H3/b12-6+,13-7+ |
| Smiles | CC(=O)OC(COC(=O)/C=C/C1=CC=C(C=C1)O)COC(=O)/C=C/C2=CC=C(C=C2)O |
| 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