(2S)-Candenatenin E
PubChem CID: 44254970
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (2S)-Candenatenin E, CHEMBL1080238, SCHEMBL18746271 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-6-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHJLZOSBYIZAPB-HNNXBMFYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2S)-Candenatenin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9109583636363645 |
| Inchi | InChI=1S/C17H16O5/c1-20-16-12(5-6-13(19)17(16)21-2)15-7-3-10-9-11(18)4-8-14(10)22-15/h3-9,15,18-19H,1-2H3/t15-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1OC)O)[C@@H]2C=CC3=C(O2)C=CC(=C3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients