Nigakilactone D
PubChem CID: 4998
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| Compound Synonyms | quassin, Nigakilactone D, 76-78-8, MLS002607964, 4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione, Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-, NSC36342, DTXSID30861626, SMR001526722, DB-056131, 2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione #, 2,10-dimethoxy-3,3a1,8,11a-tetramethyl-3a,4,6a,7,7a,8-hexahydrodibenzo[de,g]chromene-1,5,11(3a1H,11aH,11bH)-trione |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Description | Bitter constituent of Quassia amara (Surinam quassia) and Picrasma excelsa (Jamaican quassiawood) Quassin is a white bitter, crystalline substance extracted from the quassia tree. It is the bitterest substance found in nature with a bitter threshold of 0.08ppm and it is 50 times more bitter than quinine. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOSXSVZRTUWBHC-UHFFFAOYSA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Nigakilactone D, Quassin |
| Compound Name | Nigakilactone D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.6158520000000007 |
| Inchi | InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3 |
| Smiles | CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Quassinoids |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all