Negundoin E
PubChem CID: 46229721
Connections displayed (default: 10).
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| Compound Synonyms | NEGUNDOIN E, CHEMBL592482 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HMOXCWRBEBNJEN-SKZZARHWSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.278 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.345 |
| Compound Name | Negundoin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.467555000000001 |
| Inchi | InChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@]4(O3)CCO[C@H]4O)(CC[C@@H](C2(C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients