Isoannonacinone
PubChem CID: 44584483
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isoannonacinone, 5-((11S)-11-hydroxy-11-((2S,5S)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)-6-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one, 5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one, isoannonacin-10-one, CHEMBL449496 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C35H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAURKABBYLWMNU-XEGZBDPNSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.202 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.665 |
| Compound Name | Isoannonacinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.581318800000003 |
| Inchi | InChI=1S/C35H62O7/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(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28?,30?,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCC2CC(C(=O)O2)CC(=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all