Squamone
PubChem CID: 130901
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| Compound Synonyms | Squamone, 126655-24-1, 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one, 5-{11-HYDROXY-11-[5-(1-HYDROXYTRIDECYL)OXOLAN-2-YL]-5-OXOUNDECYL}-3-(2-OXOPROPYL)OXOLAN-2-ONE, Squamone 1, DTXSID30925651, CHEBI:171852, LMFA05000698, 2(3H)-Furanone, dihydro-5-(11-hydroxy-5-oxo-11-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)undecyl)-3-(2-oxopropyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCC1CCCC1)CCCCC1CCC(C)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCCCO5)CCCCCCC=O)CCCCCCCC=O)O5))CC=O)C))))))))))))))))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Annona squamosa (sugar apple) and Annona reticulata (custard apple). Squamone is found in fruits. |
| Scaffold Graph Node Level | OC(CCCCCCC1CCCO1)CCCCC1CCC(O)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O7 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCC1CCCO1)CCCCC1CCC(=O)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAFMHAFYJMTISR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.188 |
| Rotatable Bond Count | 26.0 |
| State | Solid |
| Logd | 4.644 |
| Synonyms | Squamone 1, squamone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | Squamone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.5813188000000045 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCC(=O)CCCCC2CC(C(=O)O2)CC(=O)C)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Annonaceous acetogenins |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Atemoya (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Annona Cherimolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Annona Cornifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Annona Haematantha (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Annona Impressivenia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Annona Rensoniana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Annona Stenophylla (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Aristolochia Reticulata (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Derris Reticulata (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Leptadenia Reticulata (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Millettia Reticulata (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Morinda Reticulata (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Plathymenia Reticulata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Sacia Reticulata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Salacia Reticulata (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Utricularia Reticulata (Plant) Rel Props:Reference: