Dukunolide B
PubChem CID: 73820466
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| Compound Synonyms | Dukunolide B, 99343-73-4, 16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo(11.8.1.01,20.03,12.06,8.06,11.017,22)docos-13(22)-ene-4,9,14-trione, 16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,20.03,12.06,8.06,11.017,22]docos-13(22)-ene-4,9,14-trione, CHEBI:179871, DTXSID401317989, 16-(uran-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,20.03,12.06,8.06,11.017,22]docos-13(22)-ene-4,9,14-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC2C(C)CC3C2C1CC13CC1CCC1C(C4CCCC4)CC(C)C2C13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COCCC5O3))CC)C)C=O)CC6O)C=CCC6)OC3CCC7COC%11=O)))ccocc5))))))C))))))))))O)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Naphthopyrans |
| Description | From Lansium domesticum (langsat). Dukunolide B is found in fruits. |
| Scaffold Graph Node Level | OC1CC23OC2C(O)OC3C2C1CC13OC1CCC1C(C4CCOC4)OC(O)C2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,20.03,12.06,8.06,11.017,22]docos-13(22)-ene-4,9,14-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O10 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC3OC34CC3C(=O)CC56OC5C(=O)OC6C3C1=C24 |
| Inchi Key | CDCHBVSDWNDPOE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Dukunolide B, dukunolide b |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC12COC(=O)C1O2, CC1=C(C2(C)OC2C)CCOC1=O, CO, coc |
| Compound Name | Dukunolide B |
| Exact Mass | 498.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 498.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3 |
| Smiles | CC1(C(=O)C2(CC34C(O3)CCC5(C4=C(C2(C6(C17C(O7)C(=O)O6)C)O)C(=O)OC5C8=COC=C8)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