Hierochin B
PubChem CID: 10339234
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| Compound Synonyms | Hierochin B, (E)-3-((2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-ol, (E)-3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol, CHEMBL2368657 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713 |
| Iupac Name | (E)-3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IATWXYMZKVGQLC-WXVIEYATSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.54 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.295 |
| Compound Name | Hierochin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.42707428888889 |
| Inchi | InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO)OC)CO)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