Annonacin A
PubChem CID: 179866
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| Compound Synonyms | Annonacin A, 130853-76-8, Asitrilobin B, 2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one, 5-Methyl-3-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)tetrahydrofuran-2-yl)tridecyl)furan-2(5H)-one, 2-methyl-4-(2,8,13-trihydroxy-13-(5-(1-hydroxytridecyl)oxolan-2-yl)tridecyl)-2H-furan-5-one, Neuro_000230, SCHEMBL2037224, DTXSID50926943, B0005-305397, 5-Methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Description | Constituent of the seeds of Asimina triloba (pawpaw). Asitrilobin B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-4-[2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 8.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNODZYPOIPVPRF-UHFFFAOYSA-N |
| Fcsp3 | 0.9142857142857144 |
| Rotatable Bond Count | 26.0 |
| State | Solid |
| Synonyms | Annonacin, Asitrilobin b |
| Compound Name | Annonacin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 596.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -7.129318000000004 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Annonaceous acetogenins |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all