Dukunolide A
PubChem CID: 73820465
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| Compound Synonyms | Dukunolide A, CHEBI:172707, 18-(uran-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-diene-5,10,20-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 | CC1CC23CC2C(C)CC3C2C1CC1CCCC3C(C4CCCC4)CC(C)C2C13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCCC5O3))CC)C)C=O)CC6O)C=CC=CCCC6COC%10=O)))ccocc5))))))C)))))C6)))))O)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Naphthopyrans |
| Description | Constituent of Lansium domesticum (langsat). Dukunolide A is found in fruits. |
| Scaffold Graph Node Level | OC1CC23OC2C(O)OC3C2C1CC1CCCC3C(C4CCOC4)OC(O)C2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-diene-5,10,20-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O9 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC=C3CC4C(=O)CC56OC5C(=O)OC6C4C1=C32 |
| Inchi Key | BATTZJIKLZSIAU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,1,1-Trifluoro-2-octanol, 1,1,1-Trifluorooctan-2-ol, 2-Octanol, 1,1,1-trifluoro-, dukunolide a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC12COC(=O)C1O2, CC=C(C)C1=C(C)C(=O)OCC1, CO, coc |
| Compound Name | Dukunolide A |
| Exact Mass | 482.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 482.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3 |
| Smiles | CC1(C(=O)C2(CC3=CCCC4(C3=C(C2(C5(C16C(O6)C(=O)O5)C)O)C(=O)OC4C7=COC=C7)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138