Phomarin
PubChem CID: 12314177
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| Compound Synonyms | Phomarin, Digitoemodin, 6866-87-1, 1,6-Dihydroxy-3-methyl-9,10-anthracenedione, Digitemodin, 1,6-Dihydroxy-3-methylanthraquinone, Anthraquinone, 1,6-dihydroxy-3-methyl-, P8SXQ8DG6J, 9,10-Anthracenedione, 1,6-dihydroxy-3-methyl-, SCHEMBL2455238, CHEBI:174349, DTXSID601260847, 3-methyl-1,6-dihydroxy-anthraquinone, 1,6-Dihydroxy-3-methyl-9,10-anthracenedione, 9CI, 1,6-DIHYDROXY-3-METHYLANTHRACENE-9,10-DIONE, 3-METHYL-1,6-BIS(OXIDANYL)ANTHRACENE-9,10-DIONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Occcccc6)C=O)ccC6=O))cO)ccc6)C |
| 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 | 405.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6-dihydroxy-3-methylanthracene-9,10-dione |
| Class | Anthracenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Superclass | Benzenoids |
| Subclass | Anthraquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | CABAPJGWBVFEQH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,6-Dihydroxy-3-methyl-9,10-anthracenedione, 9ci, Digitoemodin, phomarin |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Phomarin |
| Kingdom | Organic compounds |
| Exact Mass | 254.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h2-6,16-17H,1H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxyanthraquinones |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792