Corossolone
PubChem CID: 4366126
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| Compound Synonyms | COROSSOLONE, 4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one, 133352-33-7, 3-{13-hydroxy-13-[5-(1-hydroxytridecyl)tetrahydro-2-furanyl]-8-oxotridecyl}-5-methyl-2(5h)-furanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCC1CCCC1C)CCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCCCO5)CCCCCC=O)CCCCCCCC=CCOC5=O)))C))))))))))))))))O))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Annona muricata (soursop). Corossolone is found in fruits. |
| Scaffold Graph Node Level | OC(CCCCCCCC1CCOC1O)CCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O6 |
| Scaffold Graph Node Bond Level | O=C(CCCCCCCC1=CCOC1=O)CCCCCC1CCCO1 |
| Inchi Key | RVFWPTBBKKTQCR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 26.0 |
| State | Solid |
| Synonyms | (2,2-Bis(4-chlorophenyl)vinyl)(hydroxy)azane oxide, Corossolone, cis-Corossolone, corossolone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC1=CCOC1=O, CO, COC |
| Compound Name | Corossolone |
| Kingdom | Organic compounds |
| Exact Mass | 578.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O |
| 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 Muricata (Plant) Rel Props:Reference:ISBN:9788185042145