Annopentocin B
PubChem CID: 5319163
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| Compound Synonyms | Annopentocin B, CHEMBL504712, DTXSID001101966, 184093-45-6, (5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one, (5S)-3-[(2R,8R)-2,8-Dihydroxy-9-[(2S,5S)-tetrahydro-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]-2-furanyl]nonyl]-5-methyl-2(5H)-furanone |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Description | Constituent of Annona muricata (soursop). Annopentocin B is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 7.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Molecular Formula | C35H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPRYGZNEAVBQEP-VZFMJEBSSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.839 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.381 |
| Synonyms | Annopentocin B |
| Substituent Name | Annonaceae acetogenin skeleton, Long chain fatty alcohol, Saccharide, 2-furanone, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Oxolane, Dihydrofuran, Secondary alcohol, Polyol, Lactone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteromonocyclic compound |
| Compound Name | Annopentocin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.611111800000004 |
| Inchi | InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all