Hydrocotoin
PubChem CID: 3646534
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| Compound Synonyms | HYDROCOTOIN, Spectrum5_001690, (2-hydroxy-4,6-dimethoxy-phenyl)-phenyl-methanone, SCHEMBL9339191, 2-Hydroxy-4,6-dimethoxy-benzophenon, HY-N13090, AKOS040764496, AU-059/43522283 |
|---|---|
| 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 | CC(C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | COcccO)ccc6)OC)))C=O)cccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-hydroxy-4,6-dimethoxyphenyl)-phenylmethanone |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1ccccc1 |
| Inchi Key | RVXZNIXBABAEQZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | hydrocotylin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO, cOC |
| Compound Name | Hydrocotoin |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| 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/C15H14O4/c1-18-11-8-12(16)14(13(9-11)19-2)15(17)10-6-4-3-5-7-10/h3-9,16H,1-2H3 |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=CC=C2)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
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