Haloxyline A
PubChem CID: 11362138
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| Compound Synonyms | HALOXYLINE A, CHEMBL1169743, (2Z,4Z)-22-hydroxy-1-(1-piperidyl)docosa-2,4-dien-1-one, (2Z,4Z)-22-hydroxy-1-piperidin-1-yldocosa-2,4-dien-1-one, 862670-63-1 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4Z)-22-hydroxy-1-piperidin-1-yldocosa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C27H49NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNFXRJMEAUSFT-QBTJJOFXSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -6.659 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.952 |
| Compound Name | Haloxyline A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.376 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 419.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.7921028 |
| Inchi | InChI=1S/C27H49NO2/c29-26-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-23-27(30)28-24-20-18-21-25-28/h14,16,19,23,29H,1-13,15,17-18,20-22,24-26H2/b16-14-,23-19- |
| Smiles | C1CCN(CC1)C(=O)/C=C\C=C/CCCCCCCCCCCCCCCCCO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all