1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone
PubChem CID: 90473021
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| Compound Synonyms | Cyclotrijuglone, Trisjuglone, Cyclo-trijuglon, Cyclo-trijuglone, 1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone, 2IYX6UQ9YC, 50838-55-6, UNII-2IYX6UQ9YC, 5,6,11,12,17,18-Trinaphthylenehexone, 1,7,13-trihydroxy-, 1,7,13-Tris(oxidanyl)trinaphthylene-5,6,11,12,17,18-hexone, SCHEMBL25468883, DTXSID401211406, 1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone, 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2C1C1C(C)C3CCCCC3C(C)C1C1C(C)C3CCCCC3C(C)C21 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | Occcccc6c=O)ccc6=O))cccc6c=O)ccc6=O))cO)ccc6)))))))))c=O)ccc6=O))cO)ccc6 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Description | Constituent of Juglans regia (walnut) roots. Trisjuglone is found in common walnut and nuts. |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2C1C1C(O)C3CCCCC3C(O)C1C1C(O)C3CCCCC3C(O)C21 |
| Classyfire Subclass | Triphenylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H12O9 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21 |
| Inchi Key | DNGCQXLPUZWYNB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone, 9CI, Cyclotrijuglone, cyclotrijuglone |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cO |
| Compound Name | 1,7,13-Trihydroxy-5,6,11,12,17,18-trinaphthylenehexone |
| Exact Mass | 516.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.4 |
| Gi Absorption | False |
| 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/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C4C(=C5C(=C3C2=O)C(=O)C6=C(C5=O)C=CC=C6O)C(=O)C7=C(C4=O)C=CC=C7O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:fooddb_chem_all