Bilagrewin
PubChem CID: 11567569
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| Compound Synonyms | Bilagrewin, (7'S,8'S)-bilagrewin, CHEMBL274512, InChI=1/C21H22O8/c1-25-14-9-13(10-15(26-2)19(14)24)20-18(11-23)29-21-16(27-3)7-12(5-4-6-22)8-17(21)28-20/h4-10,18,20,23-24H,11H2,1-3H3/b5-4 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEVUVMGBMOQVHU-BJUCQYRTSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.289 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.067 |
| Compound Name | Bilagrewin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.439080696551725 |
| Inchi | InChI=1S/C21H22O8/c1-25-14-9-13(10-15(26-2)19(14)24)20-18(11-23)29-21-16(27-3)7-12(5-4-6-22)8-17(21)28-20/h4-10,18,20,23-24H,11H2,1-3H3/b5-4+/t18-,20-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)/C=C/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all