3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
PubChem CID: 100450
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| Compound Synonyms | 58265-74-0, MS 3, 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate, MS-3, Glyo-I, [3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate, MS-3 (GLYOXALASE INHIBITOR), NSC-302378, Benzoic acid, 2,4-dihydroxy-6-methyl-, 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-buten-1-yl)phenyl ester, BRN 2787821, Emulsifier OS, MS3 (enzyme inhibitor), XSJ78ZYN5C, CHEMBL2005906, SCHEMBL23527374, DTXSID10206995, CHEBI:191502, WTZUCTQSBSDSRG-UHFFFAOYSA-N, NSC302378, NSC 302378, beta-Resorcylic acid, 6-methyl-, 3,4-bis(hydroxymethyl)-5-hydroxy-6-(3-methyl-2-butenyl)phenyl ester, NCI60_002553, 3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoate, (4,5-BIS(HYDROXYMETHYL)-2-(3-METHYLBUT-2-ENYL)-3-OXIDANYL-PHENYL) 2-METHYL-4,6-BIS(OXIDANYL)BENZOATE, 2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9CI, 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl2,4-dihydroxy-6-methylbenzoate |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Description | Production by the mushroom Stereum hirsutum. MS 3 is found in mushrooms. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate |
| Prediction Hob | 0.0 |
| Class | Depsides and depsidones |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTZUCTQSBSDSRG-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.204 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.357 |
| Synonyms | 2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9CI, 3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoate, 4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide, Amsacrine, Glyo-I, Glyoxalase I, Lactoylglutathione lyase, Mamsa, MS-3 (GLYOXALASE INHIBITOR), 2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9ci, 4'-(9-acridinylamino)-3'-Methoxymethanesulfonanilide, glyo-I, MS-3 (GLYOXALASE inhibitor), 3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoic acid, Lyase, lactoyl glutathione, Methylglyoxalase, Glutathione lyase, lactoyl, Lactoyl glutathione lyase, Lyase, lactoylglutathione |
| Compound Name | 3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -4.554022057142857 |
| Inchi | InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3 |
| Smiles | CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)CO)CO)O)CC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Depsides and depsidones |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all