Neoquassin, beta-
PubChem CID: 5320109
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| Compound Synonyms | beta-Neoquassin, Neoquassin, beta-, UNII-FH9R6T61EG, FH9R6T61EG, Neoquassine, 88980-56-7, .BETA.-NEOQUASSIN, NEOQUASSIN, .BETA.-, Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-, (16beta)-, PICRASA-2,12-DIENE-1,11-DIONE, 16-HYDROXY-2,12-DIMETHOXY-, (16.BETA.)-, 76-77-7, (1S,2S,6S,7S,9R,11S,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,16-dione, (1S,2S,6S,7S,9R,11S,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione, FS-7537, Q27277987 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,6S,7S,9R,11S,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDQNCUODBJZKIY-XESZMDDISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.045 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.785 |
| Compound Name | Neoquassin, beta- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5464512000000012 |
| Inchi | InChI=1S/C22H30O6/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/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16+,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4C[C@H](O3)O)C)OC)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients