Acetogenins
PubChem CID: 393472
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| Compound Synonyms | ACETOGENINS, 4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one, Muricatetrocin B, 3-(2-hydroxy-6-(5-(1,4,5-trihydroxyundecyl)oxolan-2-yl)hexyl)-5-methyl-5h-furan-2-one, 3-{2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl}-5-methyl-5h-furan-2-one, Acetogenin Compounds, NSC695405, Annonaceous Acetogenins, CHEMBL381502, NSC-695405, NCI60_034160 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCO5)CCCCCCC=CCOC5=O)))C)))))O))))))))))O))))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-hydroxy-6-[5-(1,4,5-trihydroxyundecyl)oxolan-2-yl]hexyl]-2-methyl-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H46O7 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCC1CCCO1 |
| Inchi Key | CTUPPWQYDNGORK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | acetogenins |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Acetogenins |
| Exact Mass | 470.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3 |
| Smiles | CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:ISBN:9780387706375