4-Hydroxy-3-methoxy-alpha-methylbenzyl Alcohol
PubChem CID: 17203
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| Compound Synonyms | 4-(1-hydroxyethyl)-2-methoxyphenol, 2480-86-6, Apocynol, 4-Hydroxy-3-methoxy-alpha-methylbenzyl alcohol, Benzenemethanol, 4-hydroxy-3-methoxy-alpha-methyl-, 1-(4-hydroxy-3-methoxyphenyl)ethanol, 4-Hydroxy-3-methoxy-a-methylbenzyl alcohol, NSC47035, bmse010002, 4-hydroxy-3-methoxyphenylethanol, 4-Hydroxy-3-methoxy-, A-methylbenzyl alcohol, MFCD00238638, NSC 47035, SCHEMBL1301569, CHEBI:86590, DTXSID40870961, NSC-47035, 2-Hydroxy-5-(1-hydroxyethyl)anisole, 4-(1-hydroxyethyl)-2-methoxy-phenol, AKOS000125912, AKOS016843629, FH55324, CS-0204321, H1386, 3-METHOXY-4-HYDROXYPHENYLMETHYLCARBINOL, 4-hydroxy-3-methoxy-alpha-methyl benzylalcohol, F17123, EN300-7409172, 3-Methoxy-4-hydroxyphenylmethyl carbinol, Apocynol, 4-Hydroxy-3-methoxy- alpha -methylbenzyl alcohol, 4-Hydroxy-3-methoxy-alpha-methylbenzyl alcohol, 97%, Q27159272, 626-302-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | COcccccc6O))))CO)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-hydroxyethyl)-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDRRAMWDUCXAKG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.042 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.903 |
| Synonyms | 4-1-hydroxyethyl-2-methoxyphenol |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 4-Hydroxy-3-methoxy-alpha-methylbenzyl Alcohol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2845904 |
| Inchi | InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3 |
| Smiles | CC(C1=CC(=C(C=C1)O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17019936 - 3. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all