3,4-dihydroxy-3-(hydroxymethyl)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID: 242024
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| Compound Synonyms | MLS002667331, NSC50131, CHEMBL1884256, HMS3079K12, NSC-50131, SMR001557098 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | XUCBEPRXAGBDCB-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | NAPHTHOIC ACID, 1,2,3,4-TETRAHYDRO-3,4-DIHYDROXY-3- |
| Heavy Atom Count | 33.0 |
| Compound Name | 3,4-dihydroxy-3-(hydroxymethyl)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-naphthalene-2-carboxylic acid |
| Description | Lignan is a member of the class of compounds known as 9,9p-dihydroxyaryltetralin lignans. 9,9p-dihydroxyaryltetralin lignans are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position. Lignan is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Lignan can be found in pomegranate, which makes lignan a potential biomarker for the consumption of this food product. The lignans are a large group of polyphenols found in plants. Some examples of lignans are enterolignans, enterodiol and enterolactone . |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-3-(hydroxymethyl)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-naphthalene-2-carboxylic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C23H28O10/c1-29-14-8-12-13(9-15(14)30-2)21(25)23(28,10-24)19(22(26)27)18(12)11-6-16(31-3)20(33-5)17(7-11)32-4/h6-9,18-19,21,24-25,28H,10H2,1-5H3,(H,26,27) |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC(=C(C=C23)OC)OC)O)(CO)O)C(=O)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H28O10 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all