Americanin
PubChem CID: 131751085
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| Compound Synonyms | Americanin, 3-[2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-hydroxymethyl-1,4-benzodioxin-6-yl]-2-propenal, 9CI |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Phytolacca americana (pokeberry). Americanin A is found in fruits, green vegetables, and american pokeweed. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal |
| Nih Violation | True |
| Class | Benzodioxanes |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | True |
| Subclass | Phenylbenzodioxanes |
| Molecular Formula | C18H16O6 |
| Inchi Key | NTXXGPYGMQQSML-UPHRSURJSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 3-[2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-hydroxymethyl-1,4-benzodioxin-6-yl]-2-propenal, 9CI, Americanin, 3-[2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-hydroxymethyl-1,4-benzodioxin-6-yl]-2-propenal, 9ci, Americanin a |
| Compound Name | Americanin |
| Kingdom | Organic compounds |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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- |
| Smiles | C1=CC2=C(C=C1/C=C\C=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Phenylbenzo-1,4-dioxanes |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:fooddb_chem_all