8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID: 4177125
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| Compound Synonyms | Compound NP-007732, SCHEMBL10034083, Isolariciresinol (6CI), (+)-Cyclolariciresinol, (+)-Isolariciresinol, Isolariciresinol, (+)-, -Conidendryl alcohol, ZINC00689725, AKOS040739446, NCGC00385293-01, 8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol, NS00097370 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolariciresinol 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. Isolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isolariciresinol can be found in grape wine, which makes isolariciresinol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Class | Aryltetralin lignans |
| Xlogp | 2.0 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | 9,9p-dihydroxyaryltetralin lignans |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGFXBIXJCWAUCH-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (+)-Isolariciresinol, 4,4',9,9'-Tetrahydroxy-3',5-dimethoxy-2,7'-cyclolignan, a-Conidendryl alcohol, Arbo 3, Isolariciresinol |
| Compound Name | 8-(4-Hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -3.377555661538462 |
| Inchi | InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3 |
| Smiles | COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 9,9p-dihydroxyaryltetralin lignans |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients