(E)-4-ethoxy-3-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-oxobut-2-enoic acid
PubChem CID: 156020033
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| Compound Synonyms | CHEMBL4648080 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-4-ethoxy-3-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-oxobut-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C18H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGTFPUWRLZSGDL-XIACAKRESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.513 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.338 |
| Compound Name | (E)-4-ethoxy-3-[(3S,4R)-3-ethoxycarbonyl-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-oxobut-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 410.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5509556482758633 |
| Inchi | InChI=1S/C18H18O11/c1-3-27-16(24)8(6-10(20)21)12-11-7(5-9(19)13(22)14(11)23)17(25)29-15(12)18(26)28-4-2/h5-6,12,15,19,22-23H,3-4H2,1-2H3,(H,20,21)/b8-6+/t12-,15-/m0/s1 |
| Smiles | CCOC(=O)[C@@H]1[C@H](C2=C(C(=C(C=C2C(=O)O1)O)O)O)/C(=C\C(=O)O)/C(=O)OCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients