Tricoccin S3
PubChem CID: 500031
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| Compound Synonyms | NSC611284, Tricoccin S3, 3-furyl(pentamethyl)[?]trione, NS00015858, (1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4.0^{2,8.0^{12,18]icos-13-ene-5,15,20-trione, 1-(3-Furyl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxireno[2',3':4,4a]isochromeno[6,5-g][2]benzoxepine-3,5,9(3aH,4bH,6H)-trione, 1-(3-Furyl)-4b,7,7,11a,13a-pentamethyl-1,6a,7,11a,11b,12,13,13a-octahydrooxireno[2',3':4,4a]isochromeno[6,5-g][2]benzoxepine-3,5,9(3ah,4bh,6H)-trione # |
|---|---|
| Topological Polar Surface Area | 95.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Description | Constituent of Citrus subspecies, Fortunella margarita (oval kumquat) and Casimiroa edulis (Mexican apple). Obacunone is found in many foods, some of which are pomes, sweet orange, lemon, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C26H30O7 |
| Inchi Key | MAYJEFRPIKEYBL-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Casimirolide, Obacunoic acid, eta-lactone, Obacunone, Tricoccin S3 |
| Compound Name | Tricoccin S3 |
| Kingdom | Organic compounds |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3 |
| Smiles | CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)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