Berbekorin A
PubChem CID: 44605533
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| Compound Synonyms | BERBEKORIN A, (1R,2R)-1-(4-(2-hydroxy-3-methoxy-5-phenylphenoxy)-3,5-dimethoxyphenyl)propane-1,2,3-triol, (1R,2R)-1-[4-(2-hydroxy-3-methoxy-5-phenylphenoxy)-3,5-dimethoxyphenyl]propane-1,2,3-triol, CHEMBL1081743, 1189131-96-1 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R)-1-[4-(2-hydroxy-3-methoxy-5-phenylphenoxy)-3,5-dimethoxyphenyl]propane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXYLAIPUYRMIPU-VGOFRKELSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.453 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.073 |
| Compound Name | Berbekorin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9679268 |
| Inchi | InChI=1S/C24H26O8/c1-29-18-9-15(14-7-5-4-6-8-14)10-19(23(18)28)32-24-20(30-2)11-16(12-21(24)31-3)22(27)17(26)13-25/h4-12,17,22,25-28H,13H2,1-3H3/t17-,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC2=CC(=CC(=C2O)OC)C3=CC=CC=C3)OC)[C@H]([C@@H](CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all