Dendronpholide G
PubChem CID: 44568404
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| Compound Synonyms | Dendronpholide G, CHEMBL519933 |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1R,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVJJAJDAJIWWOI-VSMZHHACSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.106 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.755 |
| Compound Name | Dendronpholide G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.685610800000002 |
| Inchi | InChI=1S/C23H36O7/c1-14(20(25)27-6)16-7-10-21(3,26)17-8-11-22(4,29-17)18(28-15(2)24)9-12-23(5)19(13-16)30-23/h16-19,26H,1,7-13H2,2-6H3/t16-,17+,18+,19+,21-,22-,23+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H](O2)C[C@@H](CC[C@@]([C@@H]3CC[C@]1(O3)C)(C)O)C(=C)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients