2-Acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,5-naphthalenedione
PubChem CID: 71434853
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| Compound Synonyms | DTXSID601168235, 2-Acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,5-naphthalenedione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CO)ccC=O)C6=O)))cO)ccc6O))C))C=O)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Naphthalenes |
| Description | Isolated from leaf hairs of Cordeauxia edulis (yehib). Cordeauxione is found in nuts. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-acetyl-4,5,8-trihydroxy-3-methoxy-6-methylnaphthalene-1,2-dione |
| Class | Vinylogous acids |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O7 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Inchi Key | TUJOGQJERCFCGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,5-naphthalenedione, 9CI, 5,11-Dimethyl-6H-pyrido(4,3-b)carbazole, 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole, 6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-, 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-, 7-Acetyl-2,5,8-trihydroxy-3-methoxy-6-methyl-1,4-naphthoquinone, Celiptium, Cordeauxiaquinone, Ellipticine, Ellipticine, monohydrochloride, Elliptisine, cordeauxione |
| Substituent Name | Vinylogous acid, Polyol, Ketone, Ether, Enol, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC1=C(O)ccC(=O)C1=O, cC(C)=O, cO |
| Compound Name | 2-Acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,5-naphthalenedione |
| Kingdom | Organic compounds |
| Exact Mass | 292.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 292.24 |
| 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/C14H12O7/c1-4-6(5(2)15)10(17)8-7(9(4)16)12(19)14(21-3)13(20)11(8)18/h16-17,19H,1-3H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=C(C(=O)C2=O)OC)O)O)C(=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference:ISBN:9788185042138