Isoquinolin-6,7-diol-, 3,4-dihydro-1-[[4-hydroxyphenyl]methyl]-
PubChem CID: 622629
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| Compound Synonyms | 1,2-Disehydronorcoclaurine, CCGUUHSJCGMIMD-UHFFFAOYSA-N, DXEWSRDQCBVTTB-UHFFFAOYSA-N, 1-(4-hydroxybenzyl)-3,4-dihydroisoquinoline-6,7-diol, 1-(4-Hydroxybenzyl)-3,4-dihydro-6,7-isoquinolinediol #, 7-Hydroxy-1-(4-hydroxybenzyl)-3,4-dihydro-6(2H)-isoquinolinone #, Isoquinolin-6,7-diol-, 3,4-dihydro-1-[[4-hydroxyphenyl]methyl]-, Isoquinolin-7-ol-6-one, 2,3,4,6-tetrahydro-1-[4-hydroxybenzyl]- |
|---|---|
| Topological Polar Surface Area | 73.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Description | 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol |
| Nih Violation | False |
| Class | Isoquinolines and derivatives |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | True |
| Subclass | Benzylisoquinolines |
| Molecular Formula | C16H15NO3 |
| Inchi Key | CCGUUHSJCGMIMD-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Compound Name | Isoquinolin-6,7-diol-, 3,4-dihydro-1-[[4-hydroxyphenyl]methyl]- |
| Kingdom | Organic compounds |
| Exact Mass | 269.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 269.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 269.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Smiles | C1CN=C(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzylisoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all