Digitopurpone
PubChem CID: 100242
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| Compound Synonyms | Digitopurpone, 34425-57-5, V20CXI9UG7, 1,4,8-Trihydroxy-2-methyl-9,10-anthracenedione, UNII-V20CXI9UG7, NSC 270535, NSC-270535, DTXSID90188003, 9,10-Anthracenedione, 1,4,8-trihydroxy-2-methyl-, ANTHRAQUINONE, 1,4,8-TRIHYDROXY-2-METHYL-, 1,4,8-trihydroxy-2-methylanthracene-9,10-dione, DTXCID80110494, NSC270535, 1,4,5-trihydroxy-3-methylanthraquinone |
|---|---|
| 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 | Anthracyclines, Anthraquinones and anthrones |
| Deep Smiles | Occcccc6C=O)ccC6=O))cO)ccc6O))C |
| 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 | 434.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,8-trihydroxy-2-methylanthracene-9,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | PCXFOXVKFKRJSN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4,8-trihydroxy-2-methylanthraquinone, digitopurpone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Digitopurpone |
| 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/c1-6-5-9(17)11-12(13(6)18)15(20)10-7(14(11)19)3-2-4-8(10)16/h2-5,16-18H,1H3 |
| Smiles | CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C=CC=C3O)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 Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729