Vilangin
PubChem CID: 417182
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| Compound Synonyms | VILANGIN, Vilangine, 4370-68-7, DN22FU5SDN, 2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione, NSC87413, UNII-DN22FU5SDN, NSC 87413, 3-((3,6-Dihydroxy-2,5-dioxo-4-undecylcyclohexa-1(6),3-dienyl)methyl)-2,5-dihydroxy-6-undecylcyclohexa-2,5-diene-1,4-diones, NSC-87413, 2,2'-Methylenebis(3,6-dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione), 3-[(3,6-Dihydroxy-2,5-dioxo-4-undecylcyclohexa-1(6),3-dienyl)methyl]-2,5-dihydroxy-6-undecylcyclohexa-2,5-diene-1,4-diones, CHEMBL1995222, DTXSID10195911, 2-[(2,5-dihydroxy-3,6-dioxo-4-undecyl-cyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecyl-1,4-benzoquinone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CC2CC(C)CCC2C)C1 |
| Np Classifier Class | Benzoquinones |
| Deep Smiles | CCCCCCCCCCCC=CO)C=O)C=CC6=O))O))CC=CO)C=O)C=CC6=O))O))CCCCCCCCCCC |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)C(CC2CC(O)CCC2O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)methyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 10.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(CC2=CC(=O)C=CC2=O)=C1 |
| Inchi Key | SSBANIVTGNXXSJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | vilangin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C(O)C(=O)C(C)=C(O)C1=O |
| Compound Name | Vilangin |
| Exact Mass | 600.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H52O8/c1-3-5-7-9-11-13-15-17-19-21-24-28(36)32(40)26(33(41)29(24)37)23-27-34(42)30(38)25(31(39)35(27)43)22-20-18-16-14-12-10-8-6-4-2/h36,38,41,43H,3-23H2,1-2H3 |
| Smiles | CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788185042053; ISBN:9788185042145; ISBN:9788190648912