3,3'-Bisjuglone
PubChem CID: 329584
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| Compound Synonyms | 3,3'-Bisjuglone, 61836-43-9, NSC 313173, 8,8'-Dihydroxy(2,2'-binaphthalene)-1,1',4,4'-tetrone, 3,3'-Bijuglone, 8,8'-Dihydroxy[2,2'-binaphthalene]-1,1',4,4'-tetrone, NSC313173, 8-hydroxy-2-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione, DTXSID50317236, CHEBI:178128, NSC-313173, 8,8'-Dihydroxy[2,2'-binaphthalene]-1,1',4,4'-tetrone, 9CI, 8-hydroxy-2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CC(C)C3CCCCC3C2C)C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CC=O)cc6cccc6O))))))))C=CC=O)ccC6=O))cO)ccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthalenes |
| Description | Constituent of Juglans regia (walnut). 3,3'-Bisjuglone is found in nuts. |
| Scaffold Graph Node Level | OC1CC(C2CC(O)C3CCCCC3C2O)C(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-2-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H10O6 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 |
| Inchi Key | YSWLZVWSHJYBPI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3,3'-Bijuglone, 8,8'-Dihydroxy[2,2'-binaphthalene]-1,1',4,4'-tetrone, 9CI, 8,8'-Dihydroxy[2,2'-binaphthalene]-1,1',4,4'-tetrone, 9ci, 3,3'-bisjuglone |
| Esol Class | Moderately soluble |
| Functional Groups | O=C1C=C(C2=CC(=O)ccC2=O)C(=O)cc1, cO |
| Compound Name | 3,3'-Bisjuglone |
| Kingdom | Organic compounds |
| Exact Mass | 346.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.3 |
| 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/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC=C4)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279