3,5-Dihydroxy-4-Methoxybenzaldehyde
PubChem CID: 12928004
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| Compound Synonyms | 3,5-dihydroxy-4-methoxybenzaldehyde, 29865-85-8, CHEMBL89737, SCHEMBL5155052, DB-128149, CS-0245708, EN300-309534, Z1511745745 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Simple phenolic acids |
| Deep Smiles | COccO)cccc6O)))C=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Description | 3,5-dihydroxy-4-methoxybenzaldehyde is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3,5-dihydroxy-4-methoxybenzaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-4-methoxybenzaldehyde can be found in date, which makes 3,5-dihydroxy-4-methoxybenzaldehyde a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22734, n.a. |
| Iupac Name | 3,5-dihydroxy-4-methoxybenzaldehyde |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.6 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UAFQVVYJCLAIGY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,5-Dihydroxy-4-methoxy-benzaldehyde, 3,5-Dihydroxy-4-methoxybenzaldehyde, 3,5-dihydroxy-4-methoxybenzaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cO, cOC |
| Compound Name | 3,5-Dihydroxy-4-Methoxybenzaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3 |
| Smiles | COC1=C(C=C(C=C1O)C=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenolic acids (C6-C1), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all