Evodia fruit
PubChem CID: 235284
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| Compound Synonyms | Evodia fruit (TN), Evodia fruit, MLS002607979, Evodine?, Limone?, SMR001526737, Evodia fruit (JP15), Limonoate D-ring-lactone, 3-furyl(tetramethyl)[?]trione, Limonin (Citrolimon, Evodine, Dictamnolactone, Obaculactone), NSC36508, 19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo(11.9.0.02,7.02,10.014,16.014,20)docosane-5,12,17-trione, 19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione, Evodia fruit (JP17), MLS006012032, CHEMBL2004366, DTXSID60859591, NSC407309, AKOS000591711, AKOS024304398, NSC-407309, LS-15149, NCI60_003359, SY045111, NS00015860, AC-542/20644016, AN-956/21180001, (1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0^{2,7.0^{2,10.0^{14,16.0^{14,20]docosane-5,12,17-trione, (4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(3-Furyl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4 inverted exclamation mark ,3 inverted exclamation mark :3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione, 1-(3-Furyl)-4b,7,7,14a-tetramethyloctahydro-8ah-oxireno[2,3-d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,5,10(3ah,6H,9H)-trione #, 12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Description | Isolated from oranges and other citrus fruits (Citrus subspecies). Limonin is a limonoid, and a bitter, white, crystalline substance found in orange and lemon seeds. It is also known as limonoate D-ring-lactone and limonoic acid di-delta-lactone. Chemically, it is a member of the class of compounds known as furanolactones. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C26H30O8 |
| Inchi Key | KBDSLGBFQAGHBE-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 7,16-Dioxo-7,16-dideoxylimondiol, Citrolimonin, Dictamnolactone, Evodia fruit, Evodia fruit (JP15), Evodia fruit (TN), Evodin, Evodine?, Limone?, Limonoate d-ring-lactone, limonoic acid 3,19:16,17-dilactone, Limonoic acid, di-delta-lactone, Obaculactone, 7,16-dioxo-7,16-Dideoxylimondiol, Limonoate D-ring-lactone, Limonoic acid 3,19:16,17-dilactone |
| Compound Name | Evodia fruit |
| Kingdom | Organic compounds |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3 |
| Smiles | CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Limonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all