Homovanillyl alcohol
PubChem CID: 16928
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| Compound Synonyms | Homovanillyl alcohol, 2380-78-1, 4-Hydroxy-3-methoxyphenethanol, 4-(2-Hydroxyethyl)-2-methoxyphenol, 3-METHOXY-4-HYDROXYPHENYLETHANOL, MOPET, Benzeneethanol, 4-hydroxy-3-methoxy-, 4-(2-Hydroxyethyl)guaiacol, Vanillylmethanol, Guaiacyl ethanol, 4-Hydroxy-3-methoxyphenethyl alcohol, 9A7EE8MS6A, 4-Hydroxy-3-methoxyphenylethyl alcohol, (4-Hydroxy-3-methoxyphenyl)ethanol, EINECS 219-175-1, 2-(4-Guaiacyl)-ethanol, XHUBSJRBOQIZNI-UHFFFAOYSA-, DTXSID40178494, 2-(4-Hydroxy-3-methoxyphenyl)-ethanol, UNII-9A7EE8MS6A, Homovanillin alcohol, Homovanilline alcohol, MFCD00002903, Homovanillyl alcohol, 99%, SCHEMBL43681, Hydroxymethoxyphenethyl Alcohol, Alcohol, Hydroxymethoxyphenethyl, CHEMBL3747068, 3 Methoxy 4 hydroxyphenylethanol, DTXCID70100985, 4-Hydroxy-3-methoxybenzeneethanol, CHEBI:173769, 4-Hydroxy-3-methoxy-Benzeneethanol, BCP30361, HY-N7513, AKOS003382015, CCG-356420, FH66260, FS-3438, 4-(2-Hydroxyethyl)-2-methoxyphenol #, DB-046251, CS-0131118, NS00027490, D95086, EN300-1250800, Q5891855, 4-Hydroxy-3-methoxyphenethanol pound>>4-(2-Hydroxyethyl)-2-methoxyphenol, VTL |
|---|---|
| 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 | Phenylethanoids |
| Deep Smiles | OCCcccccc6)OC)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenols |
| Description | Isolated from various plant subspecies Constituent of mandibular secretion of honeybees [CCD] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-(2-hydroxyethyl)-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHUBSJRBOQIZNI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.524 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.027 |
| Synonyms | (4-Hydroxy-3-methoxyphenyl)ethanol, 2-(4-Guaiacyl)-ethanol, 2-(4-Hydroxy-3-methoxyphenyl)-ethanol, 3-Methoxy-4-hydroxyphenylethanol, 4-(2-Hydroxyethyl)-2-methoxyphenol, 4-(2-Hydroxyethyl)guaiacol, 4-Hydroxy-3-methoxy-benzeneethanol, 4-Hydroxy-3-methoxybenzeneethanol, 4-Hydroxy-3-methoxyphenethanol, 4-Hydroxy-3-methoxyphenethyl alcohol, 4-Hydroxy-3-methoxyphenylethyl alcohol, Guaiacyl ethanol, Homovanilline alcohol, Homovanillyl alcohol, Alcohol, hydroxymethoxyphenethyl, 3 Methoxy 4 hydroxyphenylethanol, Hydroxymethoxyphenethyl alcohol, MHPE, MOPET, Methoxyhydroxyphenylethanol, homovanillyl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Homovanillyl alcohol |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3508903999999995 |
| Inchi | InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCO)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pleione Bulbocodioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pleione Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145