Dukunolide E
PubChem CID: 131751857
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| Compound Synonyms | Dukunolide E, CHEBI:192165, 15-(uran-3-yl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.01,19.03,11.06,10.016,21]henicos-12(21)-ene-4,8,13-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3CC45CC4CCC4C(C6CCCC6)CC(C)C(C3C2C1)C45 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CCCCO5)C)CO)C=CCCC6C=O)C%10C)C)))O)))OC3CCC7COC%11=O)))ccocc5))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Naphthopyrans |
| Description | Constituent of Lansium domesticum (langsat). Dukunolide E is found in fruits. |
| Scaffold Graph Node Level | OC1CC2CC(O)C3CC45OC4CCC4C(C6CCOC6)OC(O)C(C3C2O1)C45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-(furan-3-yl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.01,19.03,11.06,10.016,21]henicos-12(21)-ene-4,8,13-trione |
| Class | Naphthopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(=O)C3CC45OC4CCC4C5=C(C(=O)OC4c4ccoc4)C3C2O1 |
| Inchi Key | HQKQACOUFFEUAD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Dukunolide E, dukunolide e |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=C(C2(C)OC2C)CCOC1=O, CO, COC(C)=O, coc |
| Compound Name | Dukunolide E |
| Kingdom | Organic compounds |
| Exact Mass | 484.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 484.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3 |
| Smiles | CC1(C2CC(=O)OC2(C3(C4=C5C(CCC6C5(O6)CC3(C1=O)O)(C(OC4=O)C7=COC=C7)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Naphthopyrans |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138