Hierochin C
PubChem CID: 11723269
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| Compound Synonyms | Hierochin C, CHEMBL590046, (2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOWGLPBEORHEPX-WBMJQRKESA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.901 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.726 |
| Compound Name | Hierochin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7359027565217393 |
| Inchi | InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)C=O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all