6-Methoxymellein
PubChem CID: 83412
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| Compound Synonyms | 6-Methoxymellein, 13410-15-6, (R)-6-methoxymellein, 1H-2-Benzopyran-1-one,3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (3R)-, (R)-(-)-6-methoxymellein, CHEBI:2212, 424N0263W4, Isocoumarin, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)-(-)-, (3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, UNII-424N0263W4, (-)-6-Methoxymellein, (3R)-6-Methoxymellein, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one #, CHEMBL449604, SCHEMBL2314134, DTXSID90928441, AIFNAMVERSBWPS-ZCFIWIBFSA-N, (3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)-, AKOS040735976, C02381, EN300-23348653, (R)-8-Hydroxy-6-methoxy-3-methylisochroman-1-one, (3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccC[C@@H]C)OC=O)c6cc%10)O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O4 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Inchi Key | AIFNAMVERSBWPS-ZCFIWIBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mellein, 6-methoxy |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | 6-Methoxymellein |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t6-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776