Squamoxinone
PubChem CID: 10531987
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| Compound Synonyms | Squamoxinone, 206192-81-6, (2,4-cis/trans)-squamoxinone, CHEMBL445079, CHEBI:170875, DTXSID101101333, (5R)-5-[(7S,13R)-7,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCCCCCCCCCC2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCC[C@H]CCCCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))O)))))))O))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCC(CCCCCCCCCCCCCC2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5R)-5-[(7S,13R)-7,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H68O7 |
| Scaffold Graph Node Bond Level | O=C1CCC(CCCCCCCCCCCCCC2CCCO2)O1 |
| Inchi Key | JQYLOYZQPAYVNC-HNTZCAITSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | (2,4-cis and trans)-squamoxinone, 2,4-(cis and trans)-squamoxinone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC |
| Compound Name | Squamoxinone |
| Exact Mass | 624.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.497 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 624.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3/t30?,31-,32+,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC[C@H](CCCCCC[C@@H]2CC(C(=O)O2)CC(=O)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788172363130