Chushizisin F
PubChem CID: 42639501
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| Compound Synonyms | CHUSHIZISIN F, 3-hydroxy-1-((2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propan-1-one, 3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one, CHEMBL562583, 1142925-35-6 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZFXZUSMWRAOOU-MAUKXSAKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Chushizisin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.633550600000001 |
| Inchi | InChI=1S/C19H20O6/c1-24-17-9-12(16(23)6-7-20)8-14-15(10-21)18(25-19(14)17)11-2-4-13(22)5-3-11/h2-5,8-9,15,18,20-22H,6-7,10H2,1H3/t15-,18+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC=C(C=C3)O)C(=O)CCO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients