7-(Furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
PubChem CID: 13857953
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| Compound Synonyms | Isolimonin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CCCO)CCCO7)C)C))CC=O)CC6CCCC6OC3C=O)OC7cccoc5)))))))))))C)))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from orange (Citrus sinensis) and finger lime (Microcitrus australasica). Deacetylnomilin is found in lemon, sweet orange, and citrus. |
| Scaffold Graph Node Level | OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321 |
| Inchi Key | HWAJASVMTDEFJN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Deacetylnomilin, Isolimonin, deacetylnomilin, isolimonin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC12CCOC(=O)C1O2, CO, COC(C)=O, coc |
| Compound Name | 7-(Furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione |
| Kingdom | Organic compounds |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3 |
| Smiles | CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Limonoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:ISBN:9788172360818 - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461