1,4,5-Trihydroxyanthraquinone
PubChem CID: 76295
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| Compound Synonyms | 1,4,5-Trihydroxyanthraquinone, 2961-04-8, 1,4,5-trihydroxyanthracene-9,10-dione, 5G8KWJ3JJX, Anthraquinone, 1,4,5-trihydroxy-, CHEBI:37490, NSC-37591, 5-HYDROXYQUINIZARIN, 1,4,5-trihydroxy-9,10-anthraquinone, DTXSID50183791, EINECS 220-992-0, NSC 37591, 9,10-Anthracenedione, 1,4,5-trihydroxy-, 1,4,5-TRIHYDROXY-9,10-ANTHRACENEDIONE, NSC37591, UNII-5G8KWJ3JJX, 1,5-Trihydroxyanthraquinone, 9, 1,4,5-trihydroxy-, Anthraquinone,4,5-trihydroxy-, CHEMBL363594, SCHEMBL3198327, 1,4,5-Trihydroxy-Anthraquinone, DTXCID90106282, PRKNCOCERFKSLP-UHFFFAOYSA-N, 1,4,5-trihydroxyanthra-9,10-quinone, 4,5,9-trihydroxy-1,10-anthraquinone, 4,8,9-trihydroxy-1,10-anthraquinone, 4,9,10-trihydroxy-1,5-anthraquinone, 5,8,9-trihydroxy-1,10-anthraquinone, 5,9,10-trihydroxy-1,4-anthraquinone, NS00049231, Q27117166, 220-992-0 |
|---|---|
| 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 | Occcccc6C=O)ccC6=O))cO)ccc6O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,5-trihydroxyanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H8O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | PRKNCOCERFKSLP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4,5-trihydroxyanthraquinone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | 1,4,5-Trihydroxyanthraquinone |
| Exact Mass | 256.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 256.209 |
| 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/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
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