(+)-Dukunolide D
PubChem CID: 13970419
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dukunolide D, (+)-Dukunolide D, CHEBI:175674, 17-(uran-3-yl)-2,10-dihydroxy-3,8,8,16-tetramethyl-4,18-dioxapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),12-diene-5,9,19-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)C3CC4CCCC5C(C6CCCC6)CC(C)C(C45)C3C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CCCCO5)C)CO)C=CC=CCCC6COC%10=O)))ccocc5))))))C)))))CC6C=O)C%10C)C)))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Naphthopyrans |
| Description | Constituent of Lansium domesticum (langsat). Dukunolide D is found in fruits. |
| Scaffold Graph Node Level | OC1CC2CC(O)C3CC4CCCC5C(C6CCOC6)OC(O)C(C45)C3C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(furan-3-yl)-2,10-dihydroxy-3,8,8,16-tetramethyl-4,18-dioxapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),12-diene-5,9,19-trione |
| Class | Naphthopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O8 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(=O)C3CC4=CCCC5C4=C(C(=O)OC5c4ccoc4)C3C2O1 |
| Inchi Key | WUQGZJQZKDLECQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (+)-Dukunolide D, 1,1'-Dimethyl-2,2'-oxydiethyl dibenzoate, Dipropylene glycol dibenzoate, oxydipropane-1,2-diyl dibenzoate, Propanol, oxybis-, dibenzoate, Oxydipropane-1,2-diyl dibenzoate, dukunolide d |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C1=C(C)C(=O)OCC1, CO, COC(C)=O, coc |
| Compound Name | (+)-Dukunolide D |
| Kingdom | Organic compounds |
| Exact Mass | 468.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 468.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O8/c1-22(2)15-10-16(27)34-24(15,4)26(31)18-17-13(11-25(26,30)21(22)29)6-5-8-23(17,3)19(33-20(18)28)14-7-9-32-12-14/h6-7,9,12,15,19,30-31H,5,8,10-11H2,1-4H3 |
| Smiles | CC1(C2CC(=O)OC2(C3(C4=C5C(=CCCC5(C(OC4=O)C6=COC=C6)C)CC3(C1=O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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