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PHENYLETHYL ALCOHOL
ID: ALA448500
Max Phase: Unknown
Molecular Formula: C8H10O
Molecular Weight: 122.17
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (6): .beta.-(hydroxyethyl)benzene | Phenethanol | Phenylethanol | Phenylethyl alcohol | FEMA NO. 2858 | NSC-406252
Synonyms from Alternative Forms(6):
Canonical SMILES: OCCc1ccccc1
Standard InChI: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Standard InChI Key: WRMNZCZEMHIOCP-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
GMNN Tbio Geminin (128009 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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TYR Tclin Tyrosinase (717 Activities)
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Associated Targets(non-human)
Thrips tabaci (33 Activities)
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Thrips obscuratus (68 Activities)
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Colletotrichum camelliae (51 Activities)
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Triticum aestivum (1582 Activities)
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Colletotrichum gloeosporioides (560 Activities)
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Athelia rolfsii (768 Activities)
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Pythium (470 Activities)
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B16-F10 (4610 Activities)
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SARS-CoV-2 (38078 Activities)
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Fusobacterium nucleatum (386 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 122.17 | Molecular Weight (Monoisotopic): 122.0732 | AlogP: 1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.62 | Np Likeness Score: 0.27 |
References
| 1. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A.. (2009) Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins., 17 (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040] |
| 2. PubChem BioAssay data set, |
| 3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 4. PubChem BioAssay data set, |
| 5. Teulon DA, Davidson MM, Hedderley DI, James DE, Fletcher CD, Larsen L, Green VC, Perry NB.. (2007) 4-pyridyl carbonyl and related compounds as thrips lures: effectiveness for onion thrips and new zealand flower thrips in field experiments., 55 (15): [PMID:17602496] [10.1021/jf070389a] |
| 6. Zhang ZZ, Li YB, Qi L, Wan XC.. (2006) Antifungal activities of major tea leaf volatile constituents toward Colletorichum camelliae Massea., 54 (11): [PMID:16719518] [10.1021/jf060017m] |
| 7. Kato T, Saito N, Kashimura K, Shinohara M, Kurahashi T, Taniguchi K.. (2002) Germination and growth inhibitors from wheat (Triticum aestivum L.) husks., 50 (22): [PMID:12381108] [10.1021/jf0204755] |
| 8. Nidiry ES.. (2003) Quantitative structure-fungitoxicity relationships of some monohydric alcohols., 51 (18): [PMID:12926880] [10.1021/jf0301448] |
| 9. TAWATA S, TAIRA S, KOBAMOTO N, ISHIHARA M, TOYAMA S. (1996) Synthesis and Fungicidal Activity of New Thiophosphorylated Monoterpenoids and Related Compounds, 21 (2): [10.1584/jpestics.21.141] |
| 10. Lee JY, Choi HJ, Chung TW, Kim CH, Jeong HS, Ha KT.. (2013) Caffeic acid phenethyl ester inhibits alpha-melanocyte stimulating hormone-induced melanin synthesis through suppressing transactivation activity of microphthalmia-associated transcription factor., 76 (8): [PMID:23876066] [10.1021/np400129z] |
| 11. PubChem BioAssay data set, |
| 12. PubChem BioAssay data set, |
| 13. PubChem BioAssay data set, |
| 14. PubChem BioAssay data set, |
| 15. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 16. Yuan Y, Jin W, Nazir Y, Fercher C, Blaskovich MAT, Cooper MA, Barnard RT, Ziora ZM.. (2020) Tyrosinase inhibitors as potential antibacterial agents., 187 [PMID:31810785] [10.1016/j.ejmech.2019.111892] |
Source
Source(4):