Neoquassin
PubChem CID: 72964
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| Compound Synonyms | Neoquassin, Neoquassine, Simalikahemiacetal A, UNII-9MQ0P9426V, 9MQ0P9426V, NEOQUASSIN [MI], 76-77-7, Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-, NSC 139168, CHEBI:7512, NSC-139168, DTXSID30878618, NSC139168, (1S,2S,6S,7S,9R,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,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, CHEMBL517757, SCHEMBL1276842, DTXCID801016662, hydroxy-dimethoxy-tetramethyl-[?]dione, LMPR0106110001, HY-122932, CS-0090488, NS00006450, C08771, E88610, Q27107517, Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-(9CI) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC4CCC(C)C(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OCCC4CCC(O)C(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6S,7S,9R,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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OCCC4C=CC(=O)C(C12)C43 |
| Inchi Key | BDQNCUODBJZKIY-NUPPOKJBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | neoquassin |
| Esol Class | Soluble |
| Functional Groups | CC(O)OC, COC(=CC)C(C)=O, COC(C(C)=O)=C(C)C |
| Compound Name | Neoquassin |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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]4CC(O3)O)C)OC)C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
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