Vitrofolal B
PubChem CID: 44584755
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| Compound Synonyms | vitrofolal B, CHEMBL476681, 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-5-methoxynaphthalene-2-carbaldehyde, 261903-76-8 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KITJAFVSMYZBFB-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | Vitrofolal B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-5-methoxynaphthalene-2-carbaldehyde |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.695004215384616 |
| Inchi | InChI=1S/C20H18O6/c1-24-15-7-5-12(9-16(15)25-2)17-18-11(8-13(10-21)19(17)23)4-6-14(22)20(18)26-3/h4-10,22-23H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C(=CC(=C2O)C=O)C=CC(=C3OC)O)OC |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H18O6 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients