(2E)-3-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2-propenal
PubChem CID: 44575382
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| Compound Synonyms | CHEMBL482240, DTXSID601112337, (2E)-3-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2-propenal |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTXXGPYGMQQSML-QLJMBOKNSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.135 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.934 |
| Compound Name | (2E)-3-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2-propenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.071484 |
| Inchi | InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m0/s1 |
| Smiles | C1=CC2=C(C=C1/C=C/C=O)O[C@H]([C@@H](O2)C3=CC(=C(C=C3)O)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients