Ebenfuran II
PubChem CID: 10266789
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| Compound Synonyms | CHEMBL491705, Ebenfuran II, BDBM50250229, 2-(2,4-dihydroxyphenyl)-3-formyl-4-hydroxy-6-methoxy-benzofuran, InChI=1/C16H12O6/c1-21-9-5-13(20)15-11(7-17)16(22-14(15)6-9)10-3-2-8(18)4-12(10)19/h2-7,18-20H,1H |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| 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-1-benzofuran-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Target Id | NPT108 |
| Xlogp | 2.4 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYAHOBWCBIQQLV-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.001 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.963 |
| Compound Name | Ebenfuran II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.488694654545455 |
| Inchi | InChI=1S/C16H12O6/c1-21-9-5-13(20)15-11(7-17)16(22-14(15)6-9)10-3-2-8(18)4-12(10)19/h2-7,18-20H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC(=C2C=O)C3=C(C=C(C=C3)O)O)O |
| 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