Hierochin A
PubChem CID: 10089764
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| Compound Synonyms | Hierochin A, (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-((E)-3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol, (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol, CHEMBL591727 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VHVQTNBRDOVOOA-GWKPYITFSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.689 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.353 |
| Compound Name | Hierochin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3431564615384626 |
| Inchi | InChI=1S/C20H22O6/c1-24-7-3-4-12-8-14-15(11-21)19(26-20(14)17(23)9-12)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 |
| Smiles | COC/C=C/C1=CC2=C(C(=C1)O)O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all