Butyric acid, 4-hydroxy-2,3-diveratryl-, gamma-lactone
PubChem CID: 1286
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| Compound Synonyms | Dimethylmatairesinol, 4773-01-7, 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one, 4-Hydroxy-2,3-diveratrylbutyric acid gamma-lactone, NSC 401390, 3,4-Bis(3,4-dimethoxybenzyl)dihydro-2(3H)-furanone, Butyric acid, 4-hydroxy-2,3-diveratryl-, gamma-lactone, Iriflophenone 2-O-alpha-rhamnoside, NSC675473, [2-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-4,6-dihydroxyphenyl](4-hydroxyphenyl)methanone, SCHEMBL13416229, DTXSID70963916, Arctigenin methyl ether, Maculatin, Maculatin (lignan), Matairesinol dimethyl ether, SNAOLIMFHAAIER-UHFFFAOYSA-N, NSC401390, NSC-401390, 3,4-bis[(3,4-dimethoxyphenyl)methyl]tetrahydrofuran-2-one, B0005-176747 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | COcccccc6OC))))CCC=O)OCC5Ccccccc6)OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Furanoid lignans |
| Description | Dimethylmatairesinol is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Dimethylmatairesinol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dimethylmatairesinol can be found in sesame, which makes dimethylmatairesinol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCCCC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.9 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26O6 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNAOLIMFHAAIER-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 8.0 |
| Synonyms | (-)-Arcitin, 3,4-Bis(3,4-dimethoxybenzyl)dihydro-2(3H)-furanone, 4-Hydroxy-2,3-diveratrylbutyric acid gamma-lactone, Arctigenin methyl ether, Butyric acid, 4-hydroxy-2,3-diveratryl-, gamma-lactone, Dihydro-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2(3H)-furanone, 9CI, Dihydro-3,4-diveratryl-2(3H)-furanone, 8CI, Dimethylmatairesinol, Maculatin?, Methylarctigenin, dimethylmatairesinol, maculatin+ |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, cOC |
| Compound Name | Butyric acid, 4-hydroxy-2,3-diveratryl-, gamma-lactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.488395657142858 |
| Inchi | InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dibenzylbutyrolactone lignans |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients