Pregomisin
PubChem CID: 181796
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| Compound Synonyms | Pregomisin, 66280-26-0, UNII-5AYW92EXLG, 5AYW92EXLG, 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol, 3,3'-DIHYDROXY-4,4',5,5'-TETRAMETHOXYLIGNAN, Pre-Gomisin, PHENOL, 3,3'-((2R,3S)-2,3-DIMETHYL-1,4-BUTANEDIYL)BIS(5,6-DIMETHOXY-, REL-, PHENOL, 3,3'-(2,3-DIMETHYL-1,4-BUTANEDIYL)BIS(5,6-DIMETHOXY-, (R*,S*)-, CHEMBL1081697, DTXSID601045554, HY-N7343, AKOS040762218, FS-8815, 5-[(2R,3S)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol, CS-0113462, Q15424795, 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxy-phenyl)-2,3-dimethyl-butyl]-2,3-dimethoxy-phenol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLRKIWSBYUZHIJ-OKILXGFUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.53 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.981 |
| Compound Name | Pregomisin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.071094057142857 |
| Inchi | InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+ |
| Smiles | C[C@H](CC1=CC(=C(C(=C1)OC)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all