2-(4-Hydroxy-3-Methoxyphenyl)-5-(3-Hydroxypropyl)-7-Methoxy-1-Benzofuran-3-Carbaldehyde
PubChem CID: 6709746
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| Compound Synonyms | CHEMBL42639, 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde, 2-(4-Hydroxy-3-methoxy-phenyl)-5-(3-hydroxy-propyl)-7-methoxy-benzofuran-3-carbaldehyde, XH-14, ICCB1_000076, SCHEMBL3486438, BDBM50048468, 2-(3'-methoxy-4'-hydroxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-benzo(b)furan-3-carbaldehyde, 5-(3-hydroxypropyl)-7-methoxy-2-(3'-methoxy-4'-hydroxyphenyl)-3-benzo[b]furan-carbaldehyde, 5-(3-hydroxy-propyl)-7-methoxy-2-(3''-methoxy-4''-hydroxy-phenyl)-3-benzo[b]furanecarbaldehyde |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P25099, P28190 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHJUPBDWRVMJQA-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.707 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.972 |
| Compound Name | 2-(4-Hydroxy-3-Methoxyphenyl)-5-(3-Hydroxypropyl)-7-Methoxy-1-Benzofuran-3-Carbaldehyde |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.885541876923077 |
| 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/h5-6,8-11,21,23H,3-4,7H2,1-2H3 |
| Smiles | COC1=CC(=CC2=C1OC(=C2C=O)C3=CC(=C(C=C3)O)OC)CCCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all