Magnolianone
PubChem CID: 16739270
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| Compound Synonyms | Magnolianone, 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-3,4,5-trimethoxycyclohexa-2,5-dien-1-one, 4-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl)-3,4,5-trimethoxycyclohexa-2,5-dien-1-one, 1006028-10-9 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-3,4,5-trimethoxycyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STYMIOWCPPWYNG-AATRIKPKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.587 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.896 |
| Compound Name | Magnolianone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9253498 |
| Inchi | InChI=1S/C19H22O6/c1-22-16-10-13(7-8-15(16)21)6-5-9-19(25-4)17(23-2)11-14(20)12-18(19)24-3/h5-8,10-12,21H,9H2,1-4H3/b6-5+ |
| Smiles | COC1=CC(=O)C=C(C1(C/C=C/C2=CC(=C(C=C2)O)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients