Cinnamyl isoferulate
PubChem CID: 14151012
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| Compound Synonyms | Cinnamyl isoferulate, 115610-31-6, [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate, (E)-cinnamyl (E)-isoferulate, trans-cinnamyl-trans-isoferulate, CHEMBL1096900, AKOS040761507, CS-0158812, F92890, Cinnamyl (E)-3-(3-hydroxy-4-methoxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTPBHCOTQOOMTN-JPFJJCCVSA-N |
| Fcsp3 | 0.1052631578947368 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Cinnamyl isoferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.176750756521739 |
| Inchi | InChI=1S/C19H18O4/c1-22-18-11-9-16(14-17(18)20)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OC/C=C/C2=CC=CC=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