3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
PubChem CID: 93040
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| Compound Synonyms | 3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin, 6803-02-7, 6-Mhmd-isocoumarin, 8-Hydroxy-6-methoxy-3-methylisochroman-1-one, 6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin, 8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one, 2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, Antibiotic LL-N313a, LL-N313a, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one #, MEGxm0_000234, SCHEMBL3366271, CHEBI:16252, BS-1155, Q4641544, 3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydroisocoumarin, Isocoumarin, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, 3,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Description | Isolated from Aspergillus caespitosus, Aspergillus variecolor and Sporormia bipartis. Reaches fungitoxic levels in stored infected carrot. Shows broad antimicrobial action. 6-Methoxymellein is found in wild carrot, root vegetables, and carrot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AIFNAMVERSBWPS-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one, 6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin, 6-Methoxymellein, 6-Mhmd-isocoumarin, Antibiotic LL-N313a, Isocoumarin, LL-N313a, 2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one, 3,4-Dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin, 3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin, 6-MHMD-Isocoumarin, 3,4-dihydro-8-Hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one, 6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin, (R)-(-)-isomer |
| Substituent Name | 2-benzopyran, Methoxyphenol, Isochromane, Benzopyran, Anisole, Alkyl aryl ether, Vinylogous acid, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | 3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.8792206 |
| Inchi | InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3 |
| Smiles | CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2-benzopyrans |
- 1. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all