1.0 2010-04-08 22:05:59 UTC 2025-11-18 22:54:14 UTC FDB003881 1,2-Disehydronorcoclaurine 1,2-disehydronorcoclaurine is a member of the class of compounds known as benzylisoquinolines. Benzylisoquinolines are organic compounds containing an isoquinoline to which a benzyl group is attached. 1,2-disehydronorcoclaurine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-disehydronorcoclaurine can be found in custard apple, which makes 1,2-disehydronorcoclaurine a potential biomarker for the consumption of this food product. C16H15NO3 269.2952 269.105193351 1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol 1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol OC1=CC=C(CC2=NCCC3=C2C=C(O)C(O)=C3)C=C1 InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2 CCGUUHSJCGMIMD-UHFFFAOYSA-N belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Benzylisoquinolines Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Azacyclic compounds Benzene and substituted derivatives Dihydroisoquinolines Hydrocarbon derivatives Ketimines Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds 1-hydroxy-2-unsubstituted benzenoid Aromatic heteropolycyclic compound Azacycle Benzenoid Benzylisoquinoline Dihydroisoquinoline Hydrocarbon derivative Imine Ketimine Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Propargyl-type 1,3-dipolar organic compound logp 2.50 ALOGPS logs -3.45 ALOGPS solubility 9.49e-02 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 9.06 ChemAxon pka_strongest_basic 5.83 ChemAxon iupac 1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol ChemAxon average_mass 269.2952 ChemAxon mono_mass 269.105193351 ChemAxon smiles OC1=CC=C(CC2=NCCC3=C2C=C(O)C(O)=C3)C=C1 ChemAxon formula C16H15NO3 ChemAxon inchi InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2 ChemAxon inchikey CCGUUHSJCGMIMD-UHFFFAOYSA-N ChemAxon polar_surface_area 73.05 ChemAxon refractivity 77.39 ChemAxon polarizability 28.19 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48720 Specdb::MsMs 48721 Specdb::MsMs 48722 Specdb::MsMs 151884 Specdb::MsMs 151885 Specdb::MsMs 151886 Specdb::MsMs 3599555 Specdb::MsMs 3599556 Specdb::MsMs 3599557 Specdb::MsMs 3599558 Specdb::MsMs 3599559 Specdb::MsMs 3599560 Custard apple Type 1 specific Annona reticulata 301862