Magnolignan A
PubChem CID: 11066525
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| Compound Synonyms | Magnolignan A, MagnolignanA, CHEMBL2346748, HY-N3331, AKOS032949007, CS-0023908, (2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol, [1,1'-Biphenyl]-2,2'-diol, 5-[(2R)-2,3-dihydroxypropyl]-5'-(2-propenyl)- |
|---|---|
| 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 | 1.0 |
| Iupac Name | (2R)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORPULAPYNPMMAQ-CQSZACIVSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.587 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.771 |
| Compound Name | Magnolignan A |
| 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 | -3.5179311636363635 |
| Inchi | InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2/t14-/m1/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C[C@H](CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (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 - 4. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:npass_chem_all