Haloxyline B
PubChem CID: 11453345
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| Compound Synonyms | HALOXYLINE B, (2Z,4Z)-22-hydroxy-1-((3R)-3-hydroxypiperidin-1-yl)docosa-2,4-dien-1-one, (2Z,4Z)-22-hydroxy-1-[(3R)-3-hydroxypiperidin-1-yl]docosa-2,4-dien-1-one, CHEMBL1170732, 862670-64-2 |
|---|---|
| Topological Polar Surface Area | 60.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z,4Z)-22-hydroxy-1-[(3R)-3-hydroxypiperidin-1-yl]docosa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C27H49NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRAYLTGUCYPLFK-LCOJETABSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.258 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.237 |
| Compound Name | Haloxyline B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.371 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 435.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.280196600000002 |
| Inchi | InChI=1S/C27H49NO3/c29-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22-27(31)28-23-20-21-26(30)25-28/h14,16,18,22,26,29-30H,1-13,15,17,19-21,23-25H2/b16-14-,22-18-/t26-/m1/s1 |
| Smiles | C1C[C@H](CN(C1)C(=O)/C=C\C=C/CCCCCCCCCCCCCCCCCO)O |
| Nring | 7.0 |
| 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