Magnolignan
PubChem CID: 5319203
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| Compound Synonyms | Magnolignan C, 93697-42-8, magnolignan, 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol, MagnolignanC, 3-(4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl)propane-1,2-diol, CHEMBL399697, TDA69742, AKOS032949008, FS-8741, DA-75250, 3-[3-(3-allyl-4-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHJCLTLPXXKFTJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.378 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.678 |
| Compound Name | Magnolignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.517931163636364 |
| Inchi | InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2 |
| Smiles | C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC(CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all