Liqcoumarin
PubChem CID: 11378967
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Liqcoumarin, 36695-19-9, 6-Acetyl-5-hydroxy-4-methylcoumarin, UNII-6VBS1TD9FZ, 6VBS1TD9FZ, 2H-1-Benzopyran-2-one, 6-acetyl-5-hydroxy-4-methyl-, Coumarin, 6-acetyl-5-hydroxy-4-methyl-, 6-acetyl-5-hydroxy-4-methyl-2H-chromen-2-one, 6-ACETYL-5-HYDROXY-4-METHYLCHROMEN-2-ONE, 6-Acetyl-5-hydroxy-4-methyl-2H-1-benzopyran-2-one, CHEBI:174104, DTXSID201235335, 6-acetyl-5-hydroxy-4-methyl coumarin, AKOS022506389, Q27265585 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=cccC)cco6)cccc6O))C=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-5-hydroxy-4-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMNMVZFOKSPTJN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.991 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.828 |
| Synonyms | 6-Acetyl-5-hydroxy-4-methylcoumarin, liqcoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC(C)=O, cO, coc |
| Compound Name | Liqcoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2256895999999995 |
| Inchi | InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3 |
| Smiles | CC1=CC(=O)OC2=C1C(=C(C=C2)C(=O)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Glabra (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boswellia Glabra (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bougainvillea Glabra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Glabra (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Glycyrrhiza (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Aspera (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Echinata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Sp (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Goupia Glabra (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Herniaria Glabra (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Hopea Glabra (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Horsfieldia Glabra (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Hypochoeris Glabra (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Indigofera Glabra (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Malpighia Glabra (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Mussaenda Glabra (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Persicaria Glabra (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Pongamia Glabra (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Waldheimia Glabra (Plant) Rel Props:Reference: