NPs Basic Information
|
Name |
Homovanillyl alcohol
|
| Molecular Formula | C9H12O3 | |
| IUPAC Name* |
4-(2-hydroxyethyl)-2-methoxyphenol
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|
| SMILES |
COC1=C(C=CC(=C1)CCO)O
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| 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
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| InChIKey |
XHUBSJRBOQIZNI-UHFFFAOYSA-N
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|
| Synonyms |
Homovanillyl alcohol; 2380-78-1; 4-Hydroxy-3-methoxyphenethanol; 4-(2-Hydroxyethyl)-2-methoxyphenol; 3-METHOXY-4-HYDROXYPHENYLETHANOL; 4-(2-Hydroxyethyl)guaiacol; MOPET; Guaiacyl ethanol; 4-Hydroxy-3-methoxyphenethyl alcohol; Benzeneethanol, 4-hydroxy-3-methoxy-; (4-Hydroxy-3-methoxyphenyl)ethanol; 2-(4-Guaiacyl)-ethanol; 4-(2-hydroxyethyl)-2-methoxy-phenol; 4-Hydroxy-3-methoxyphenylethyl alcohol; 9A7EE8MS6A; 2-(4-Hydroxy-3-methoxyphenyl)-ethanol; UNII-9A7EE8MS6A; Vanillylmethanol; Homovanillin alcohol; EINECS 219-175-1; Homovanilline alcohol; Homovanillyl alcohol, 99%; SCHEMBL43681; CHEMBL3747068; XHUBSJRBOQIZNI-UHFFFAOYSA-; DTXSID40178494; 4-Hydroxy-3-methoxybenzeneethanol; CHEBI:173769; ZINC388293; 4-Hydroxy-3-methoxy-Benzeneethanol; BCP30361; HY-N7513; MFCD00002903; AKOS003382015; CCG-356420; FS-3438; 4-(2-Hydroxyethyl)-2-methoxyphenol #; DB-046251; CS-0131118; FT-0634232; D95086; EN300-1250800; 380H781; A816914; J-015221; Q5891855; 4-Hydroxy-3-methoxyphenethanol pound>>4-(2-Hydroxyethyl)-2-methoxyphenol; VTL
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|
| CAS | 2380-78-1 | |
| PubChem CID | 16928 | |
| ChEMBL ID | CHEMBL3747068 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 168.19 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.288 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.168 |
| 30% Bioavailability (F30%): | 0.331 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.121 | Plasma Protein Binding (PPB): | 31.66% |
| Volume Distribution (VD): | 1.235 | Fu: | 43.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.611 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.155 | CYP2C19-substrate: | 0.7 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.852 |
| CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.878 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.296 |
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ADMET: Excretion
| Clearance (CL): | 12.615 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.094 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.177 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.773 | Carcinogencity: | 0.355 |
| Eye Corrosion: | 0.776 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.049 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000095 |  |
0.610 | D0T7OW |  |
0.465 | ||
| ENC000325 |  |
0.553 | D0E9CD |  |
0.400 | ||
| ENC000777 |  |
0.545 | D03LGG |  |
0.382 | ||
| ENC000172 |  |
0.538 | D0U5CE |  |
0.382 | ||
| ENC000296 |  |
0.512 | D0U0OT |  |
0.377 | ||
| ENC000068 |  |
0.500 | D0Q9ON |  |
0.342 | ||
| ENC000027 |  |
0.500 | D0Y6KO |  |
0.339 | ||
| ENC000756 |  |
0.488 | D0BA6T |  |
0.333 | ||
| ENC001056 |  |
0.477 | D08HVR |  |
0.321 | ||
| ENC000350 |  |
0.452 | D0P7JZ |  |
0.316 | ||