Dibenzylbutyrolactone
PubChem CID: 99938
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| Compound Synonyms | Dibenzylbutyrolactone, 34444-37-6, (-)-Nortrachelogenin, (-)-Wikstromol, Dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone, 3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one, (3R)-3beta,4alpha-Bis(3-methoxy-4-hydroxybenzyl)-3-hydroxytetrahydrofuran-2-one, NSC698802, (3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, 2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-, 2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, Wikstroemia SP.I, (+)-Wikstromol, WIKSTROEMIA FOETIDA B641599K027, Arbo 6, B641599K027, 8'-(R)-4,4',8-Trihydroxy-3,3'-dimethoxylignanolide, MLS000863658, MEGxp0_001440, SCHEMBL4382924, CHEMBL1483370, ACon1_001559, HMS2269B03, AFA07269, LCA52174, NSC266185, AKOS030594607, NSC 271296, NSC-266185, NCGC00180383-01, SMR000440771, BRD-A36383259-001-01-1, B0005-189654, B0005-477302, 3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone #, 3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one, 2(3H)-Furanone,dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-,(3R-cis) |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | obtained from Pinus palustris (pitch pine) and Carissa edulis (agam). (-)-Wikstromol is found in fruits and sesame. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 2.5 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZITBJWXLODLDRH-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 6.0 |
| Synonyms | (-)-Nortrachelogenin, (-)-Wikstromol, (+)-nortrachelogenin, Arbo 6, Dibenzylbutyrolactone, Nortrachelogenin, Wikstromol, (+)-Nortrachelogenin, arbo 6, Nortrachelogenin, (3R-cis)-isomer, Dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone, 8'-(R)-4,4',8-Trihydroxy-3,3'-dimethoxylignanolide |
| Compound Name | Dibenzylbutyrolactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -3.6691006888888893 |
| Inchi | InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dibenzylbutyrolactone lignans |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients