3-Furanmethanol, tetrahydro-5-hydroxy-alpha-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-
PubChem CID: 158029
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| Compound Synonyms | 82039-13-2, 4-(Hydroxy(4-hydroxy-3-methoxyphenyl)methyl)-3-(4-hydroxy-3-methoxybenzyl)tetrahydrofuran-2-ol, Todolactol A, 3-Furanmethanol, tetrahydro-5-hydroxy-alpha-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-, SCHEMBL13557926, DTXSID401002405, 4-[Hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Description | Todolactol a is a member of the class of compounds known as dibenzylbutyrolactols. Dibenzylbutyrolactols are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Todolactol a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Todolactol a can be found in sesame, which makes todolactol a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUKYFJWPBAAZAU-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3-Furanmethanol, tetrahydro-5-hydroxy-alpha-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2909998888888894 |
| Inchi | InChI=1S/C20H24O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19-24H,7,10H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CC2C(COC2O)C(C3=CC(=C(C=C3)O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients