4-Hydroxymellein
PubChem CID: 44445003
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| Compound Synonyms | 4-hydroxymellein, CHEMBL253573 |
|---|---|
| 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)ccC6O))cccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O4 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Inchi Key | STSOHAOGZMLWFR-RRPHZQQHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-hydroxymellein |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO |
| Compound Name | 4-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9?/m1/s1 |
| Smiles | C[C@@H]1C(C2=C(C(=CC=C2)O)C(=O)O1)O |
| 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 Moringa Oleifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279