aglacin A
PubChem CID: 11755236
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | aglacin A, CHEMBL491180 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | HYTRXFXLKNANPP-RVLCIERPSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | aglacin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,9R,9aS)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-9-yl] acetate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.481618885714287 |
| Inchi | InChI=1S/C26H32O9/c1-13(27)35-23-15-10-20(30-4)25(32-6)26(33-7)22(15)21(16-11-34-12-17(16)23)14-8-18(28-2)24(31-5)19(9-14)29-3/h8-10,16-17,21,23H,11-12H2,1-7H3/t16-,17-,21+,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2COC[C@H]2[C@@H](C3=C(C(=C(C=C13)OC)OC)OC)C4=CC(=C(C(=C4)OC)OC)OC |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H32O9 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients