Dehydromelanoxin
PubChem CID: 53262822
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| Compound Synonyms | Dehydromelanoxin, CHEBI:67386, CHEMBL1801603, Q27135844, 2-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFTSRWNFCSPOAG-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.38 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.558 |
| Compound Name | Dehydromelanoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.263867454545454 |
| Inchi | InChI=1S/C17H16O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-8,18-19H,1-3H3 |
| Smiles | CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC(=C(C=C3)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all