Bancroftinone
PubChem CID: 11287272
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| Compound Synonyms | Bancroftinone, 14964-98-8, 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethanone, 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one, Ethanone, 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)-, 6'-Hydroxy-2',4'-dimethoxy-3'-methylacetophenone, CHEBI:174056, DTXSID701317702, HY-N8055, AKOS040760293, AC-34530, DA-50936, MS-23155, CS-0139044, E80671 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COccC)cOC))ccc6C=O)C)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from clove oil. Bancroftinone is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DUTVTRPNMVUOIS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6'-Hydroxy-2',4'-dimethoxy-3'-methylacetophenone, Bancroftinone, 2-hydroxy-4,6-dimethoxy-5-methylacetophenone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Bancroftinone |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 |
| Smiles | CC1=C(C=C(C(=C1OC)C(=O)C)O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788185042084