Christofin
PubChem CID: 191290
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| Compound Synonyms | Christofin, 1,4-Dihydroxy-2-ethoxymethylanthraquinone, 53755-57-0, DTXSID00202027, SCHEMBL23199037, DTXCID00124518 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | CCOCcccO)ccc6O))C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(ethoxymethyl)-1,4-dihydroxyanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | JVDQQOAWDDMGCE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,4-dihydroxy-2-ethoxymethylanthraquinone, 14-dihydroxy-2-ethoxymethylanthraquinone, christofin |
| Esol Class | Soluble |
| Functional Groups | COC, cC(c)=O, cO |
| Compound Name | Christofin |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| 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/C17H14O5/c1-2-22-8-9-7-12(18)13-14(15(9)19)17(21)11-6-4-3-5-10(11)16(13)20/h3-7,18-19H,2,8H2,1H3 |
| Smiles | CCOCC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/4409439