Squamocin B
PubChem CID: 10627323
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| Compound Synonyms | Squamocin B, squamocin-B, CHEBI:176182, XJTBKNFACRAPEK-UHFFFAOYSA-N, 4-[11-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-uran-5-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCC1CCC(C2CCCC2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCC=CCOC5=O)))C))))))))))))))O))))))))))O)))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of Annona squamosa (sugar apple). Squamocin B is found in fruits. |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[11-[5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-2-methyl-2H-furan-5-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O7 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCC1CCC(C2CCCO2)O1 |
| Inchi Key | XJTBKNFACRAPEK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 23.0 |
| Synonyms | 2,3-Bis(4-(2-(diethylamino)ethoxy)phenyl)acrylonitrile, Squamocin B, squamocin b |
| Substituent Name | Annonaceae acetogenin skeleton, Long chain fatty alcohol, Saccharide, 2-furanone, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Oxolane, Dihydrofuran, Secondary alcohol, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteromonocyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCOC1=O, CO, COC |
| Compound Name | Squamocin B |
| Kingdom | Organic compounds |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3 |
| Smiles | CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3=O)C)O)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 Squamosa (Plant) Rel Props:Reference:ISBN:9788171360536