1.0 2010-04-08 22:05:31 UTC 2020-02-24 19:10:38 UTC FDB002790 Americanin A Constituent of Phytolacca americana (pokeberry). Americanin A is found in fruits, green vegetables, and american pokeweed. 3-[2-(3,4-Dihydroxyphenyl)-2,3-dihydro-3-hydroxymethyl-1,4-benzodioxin-6-yl]-2-propenal, 9CI Americanin C18H16O6 328.316 328.094688244 (2Z)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal (2Z)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 69506-79-2 OCC1OC2=C(OC1C1=CC(O)=C(O)C=C1)C=CC(\C=C/C=O)=C2 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- NTXXGPYGMQQSML-UPHRSURJSA-N belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. Phenylbenzo-1,4-dioxanes Organic compounds Organoheterocyclic compounds Benzodioxanes Phenylbenzodioxanes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aldehydes Alkyl aryl ethers Benzo-1,4-dioxanes Catechols Enals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Para dioxins Primary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-phenylbenzo-1,4-dioxane Alcohol Aldehyde Alkyl aryl ether Alpha,beta-unsaturated aldehyde Aromatic heteropolycyclic compound Benzenoid Benzo-1,4-dioxane Carbonyl group Catechol Enal Ether Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Para-dioxin Phenol Primary alcohol Styrene logp 2.90 ALOGPS logs -3.88 ALOGPS solubility 4.36e-02 g/l ALOGPS melting_point Mp 246-247° logp 2.04 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2Z)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal ChemAxon average_mass 328.316 ChemAxon mono_mass 328.094688244 ChemAxon smiles OCC1OC2=C(OC1C1=CC(O)=C(O)C=C1)C=CC(\C=C/C=O)=C2 ChemAxon formula C18H16O6 ChemAxon 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- ChemAxon inchikey NTXXGPYGMQQSML-UPHRSURJSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 87.3 ChemAxon polarizability 32.92 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16465 Specdb::CMs 42201 Specdb::CMs 169206 Specdb::MsMs 57009 Specdb::MsMs 57010 Specdb::MsMs 57011 Specdb::MsMs 112557 Specdb::MsMs 112558 Specdb::MsMs 112559 Specdb::MsMs 3044494 Specdb::MsMs 3044495 Specdb::MsMs 3044496 Specdb::MsMs 3099271 Specdb::MsMs 3099272 Specdb::MsMs 3099273 HMDB30834 #<Reference:0x000055ce331cbc20> American pokeweed Type 1 specific Phytolacca americana 3527 Fruits Unknown generic Green vegetables Unknown generic