Balaphonin
PubChem CID: 14274764
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| Compound Synonyms | BALAPHONIN, (+/-)-balanophonin, DCA-L, dehydrodiconiferyl aldehyde, CHEMBL468666, SCHEMBL21103108, (2E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl] acrylaldehyde |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWCSSLSMGCFIFR-ONEGZZNKSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.018 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.36 |
| Compound Name | Balaphonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2802572615384626 |
| Inchi | InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients