Ebenfuran III
PubChem CID: 10090417
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| Compound Synonyms | Ebenfuran III, CHEMBL579049, SCHEMBL15203621, 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde, InChI=1/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)25)15(10-22)21(27-18)13-7-5-12(23)8-16(13)24/h4-5,7-10,23-25H,6H2,1-3H |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03372 |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXSWSGDFRGTMGP-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.664 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.365 |
| Compound Name | Ebenfuran III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9014981111111116 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)25)15(10-22)21(27-18)13-7-5-12(23)8-16(13)24/h4-5,7-10,23-25H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=C(O2)C3=C(C=C(C=C3)O)O)C=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onobrychis Ebenoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all