Negundoin D
PubChem CID: 46229720
Connections displayed (default: 10).
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| Compound Synonyms | NEGUNDOIN D, CHEMBL602329 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCQMZZDJVNUQJV-WDYVTMJNSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.991 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.535 |
| Compound Name | Negundoin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.669717 |
| Inchi | InChI=1S/C23H36O6/c1-14-7-8-16-20(3,4)17(27-15(2)24)9-10-21(16,5)23(14)12-11-22(29-23)13-18(25)28-19(22)26-6/h14,16-17,19H,7-13H2,1-6H3/t14-,16+,17+,19+,21+,22+,23-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC[C@]4(O3)CC(=O)O[C@@H]4OC)(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