isoadenolin J
PubChem CID: 70697943
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isoadenolin J, CHEBI:67661, Q27136132 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,5R,8R,9R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-15-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSKRIVQTOXDITI-PVROYMNUSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 2.0 |
| Compound Name | isoadenolin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.266045800000001 |
| Inchi | InChI=1S/C22H28O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h6,12,14-15,17-18,25-27H,1,5,7-9H2,2-4H3/t12-,14+,15-,17-,18+,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)([C@]45C3=CC[C@@H]([C@H]4O)C(=C)C5=O)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients