6-Hydroxymellein
PubChem CID: 172675
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| Compound Synonyms | 6-Hydroxymellein, (R)-6-hydroxymellein, 70901-60-9, UNII-PUH8Z0Q805, (R)-(-)-6-hydroxymellein, 3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin, 6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin, (3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one, PUH8Z0Q805, (-)-6-Hydroxymellein, (3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin, CHEBI:16368, 6,8-dihydroxy-3-methyl-isochroman-1-one, (3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, (R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl-, (R)-, 6-Hydroxy-mellein, MLS004257370, SCHEMBL638027, DTXSID90991190, SMR003082503, C02379, 6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | C[C@H]OC=O)ccC6)cccc6O)))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O4 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Inchi Key | DHLPMLVSBRRUGA-RXMQYKEDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-6-hydroxy-mellein, 6-hydroxy-mellein |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | 6-Hydroxymellein |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| 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/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2)O)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 Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279