cis-Solamin
PubChem CID: 11376469
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| Compound Synonyms | CIS-SOLAMIN, 158705-59-0, CHEMBL396297, CHEBI:176066, DTXSID001105706, GLXC-19137, BDBM50004705, (15R,16R,19S,20S)-cis-Solamin, (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-uran-5-one, (5S)-3-[(13R)-13-Hydroxy-13-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC[C@@H][C@@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H64O5 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 |
| Inchi Key | RBSBTRALZZSVBA-DIPXFSDISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 26.0 |
| Synonyms | solamin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | cis-Solamin |
| Exact Mass | 564.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.475 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 564.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33-,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)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 Muricata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145