(E)-3-[(2S,3S)-5-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal
PubChem CID: 24800018
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| Compound Synonyms | CHEMBL255299 |
|---|---|
| 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)-5-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-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 | ADJSJZWPHSSENG-OJBOGMDESA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.014 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.296 |
| Compound Name | (E)-3-[(2S,3S)-5-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal |
| 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/c1-25-15-9-13(10-16(26-2)21(15)27-3)19-18(11-23)29-20-14(24)7-12(5-4-6-22)8-17(20)28-19/h4-10,18-19,23-24H,11H2,1-3H3/b5-4+/t18-,19-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H](OC3=C(C=C(C=C3O2)/C=C/C=O)O)CO |
| 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