1,4-Dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
PubChem CID: 623044
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| Compound Synonyms | 22296-59-9, 1,4-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione, 1,4-Dihydroxy-2-hydroxymethyl-anthraquinone, 1,4-Dihydroxy-2-(hydroxymethyl)anthraquinone, Digiferrol, 1,4-Dihydroxy-2-hydroxymethylanthraquinone, CHEMBL34584, KNWUNQIVFSTASV-UHFFFAOYSA-N, DTXSID701043551, SB35556, DB-259223, CS-0449743, 1,4-Dihydroxy-2-(hydroxymethyl)-9,10-anthraquinone, 1,4-Dihydroxy-2-(hydroxymethyl)anthra-9,10-quinone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccO)ccc6O))C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | KNWUNQIVFSTASV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,4-dihydroxy-2-hydroxymethyl anthraquinone, 1,4-dihydroxy-2-hydroxymethylanthraquinone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO |
| Compound Name | 1,4-Dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| 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/C15H10O5/c16-6-7-5-10(17)11-12(13(7)18)15(20)9-4-2-1-3-8(9)14(11)19/h1-5,16-18H,6H2 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)O)CO)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 Cordifolia (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9788185042084