Berbikonol
PubChem CID: 52918303
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| Compound Synonyms | BERBIKONOL, (1S,2R)-1-(3,4-dimethoxyphenyl)-2-(4-((2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2,6-dimethoxyphenoxy)propane-1,3-diol, (1S,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol, (1s,2r)-1-(3,4-dimethoxyphenyl)-2-{4-[(2r,3s)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol, CHEMBL1760588 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABIOAIYWIAGXDZ-JZQDODDWSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.548 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.402 |
| Compound Name | Berbikonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.490365641860467 |
| Inchi | InChI=1S/C32H40O11/c1-37-23-9-8-19(13-24(23)38-2)29(36)28(17-35)42-32-26(40-4)14-20(15-27(32)41-5)30-22(16-34)21-11-18(7-6-10-33)12-25(39-3)31(21)43-30/h8-9,11-15,22,28-30,33-36H,6-7,10,16-17H2,1-5H3/t22-,28-,29+,30+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]([C@@H](CO)OC2=C(C=C(C=C2OC)[C@H]3[C@@H](C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)OC |
| Nring | 4.0 |
| 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