Gnetal
PubChem CID: 10959436
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| Compound Synonyms | Gnetal, (2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQPLDSDBGSRXSC-PZJWPPBQSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -3.958 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.861 |
| Compound Name | Gnetal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.252821933333334 |
| Inchi | InChI=1S/C21H16O6/c22-10-11-5-17(26)20-18(6-11)27-21(12-1-3-14(23)4-2-12)19(20)13-7-15(24)9-16(25)8-13/h1-10,19,21,23-26H/t19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)C=O)O)C4=CC(=CC(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Gnemonoides (Plant) Rel Props:Source_db:cmaup_ingredients