Plagioneurin A
PubChem CID: 16086534
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| Compound Synonyms | PLAGIONEURIN A, ((1R)-1,8-dihydroxy-1-((2R,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)-15-((2S)-2-methyl-5-oxo-2H-furan-4-yl)pentadecan-3-yl) acetate, [(1R)-1,8-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-3-yl] acetate, CHEMBL505387 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R)-1,8-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C39H70O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIGZEOWQMKUZQP-XLFOVRCYSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -5.773 |
| Rotatable Bond Count | 30.0 |
| Logd | 4.693 |
| Compound Name | Plagioneurin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.507 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 667.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.459082200000005 |
| Inchi | InChI=1S/C39H70O8/c1-4-5-6-7-8-9-10-11-15-18-25-35(42)37-26-27-38(47-37)36(43)29-34(46-31(3)40)24-20-19-23-33(41)22-17-14-12-13-16-21-32-28-30(2)45-39(32)44/h28,30,33-38,41-43H,4-27,29H2,1-3H3/t30-,33?,34?,35+,36+,37+,38+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCC(CCCCCCCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Disepalum Plagioneurum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all