Magnaledehyde B
PubChem CID: 5319187
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| Compound Synonyms | magnaledehyde B, (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal, (E)-3-(4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl)prop-2-enal, CHEMBL250885, SCHEMBL10796907, AKOS040763636 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INTLXODHWXUPBA-HWKANZROSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -3.693 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.387 |
| Compound Name | Magnaledehyde B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.064859742857142 |
| Inchi | InChI=1S/C18H16O3/c1-2-4-15-12-14(7-9-17(15)20)16-11-13(5-3-10-19)6-8-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+ |
| Smiles | C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)/C=C/C=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maesa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all