Maceneolignan A
PubChem CID: 124396489
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| Compound Synonyms | Maceneolignan A, ENT-ODORATISOL A, 1967042-42-7, CHEMBL3906647, BDBM50202469, HY-N12116, CS-0891857, E88742, 2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2,6-dimethoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYZVPGMCGPXCQO-FVFSBHJXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Maceneolignan A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.801830061538462 |
| Inchi | InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m1/s1 |
| Smiles | C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C(=C3)OC)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients