Psoralenoside
PubChem CID: 11508879
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| Compound Synonyms | Psoralenoside, 905954-17-8, CHEMBL4213781, (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid, HY-N7503, BDBM50456385, MSK169948, AKOS040760107, AC-34047, DA-66992, MS-25854, CS-0131105, E80540, (Z)-3-(6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzofuran-5-yl)acrylic acid, Psoralenoside(Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT684 |
| Xlogp | 0.1 |
| Molecular Formula | C17H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRLPSAYLYDMYGX-UETKAVOHSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -2.327 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.633 |
| Compound Name | Psoralenoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 366.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1129502461538463 |
| Inchi | InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1 |
| Smiles | C1=COC2=CC(=C(C=C21)/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients