Hydroxytyrosol
PubChem CID: 82755
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| Compound Synonyms | Hydroxytyrosol, 10597-60-1, 3,4-Dihydroxyphenylethanol, 4-(2-hydroxyethyl)benzene-1,2-diol, 2-(3,4-Dihydroxyphenyl)ethanol, dopet, 3,4-Dihydroxyphenethyl Alcohol, 3-Hydroxytyrosol, 1,2-Benzenediol, 4-(2-hydroxyethyl)-, 3,4-Dihydroxyphenethylalcohol, beta-3,4-Dihydroxyphenylethyl alcohol, 4-(2-hydroxyethyl)-1,2-Benzenediol, 2-(3,4-Dihydroxyphenyl)ethyl Alcohol, CHEBI:68889, QEU0NE4O90, MFCD01320529, 3,4-dihydroxy-1-benzeneethanol, Homoprotocatechuyl alcohol, HYDROXYTYROSOL [MI], hydroxy tyrosol, HYDROXYTYROSOL [WHO-DD], CHEMBL1950045, DTXSID70147451, Hydroxy Tyrosol (>85%), UNII-QEU0NE4O90, Hydroxy Tyrosol-d3, Hydroxytyrosol (Standard), SCHEMBL44363, HYDROXYTYROSOL [INCI], 3,4-DHPEA, 3-Hydroxytyrosol - Technical, DTXCID7069942, HY-N0570R, JUUBCHWRXWPFFH-UHFFFAOYSA-, Ba 2774, BCP31094, HY-N0570, ULA66090, BDBM50610571, s3826, 3-Hydroxytyrosol, >=98% (HPLC), 3-Hydroxytyrosol, analytical standard, AKOS003368868, AC-5308, CCG-266246, DB12771, FD15959, AS-10017, FD146402, SY017402, DB-008830, CS-0009107, D2756, NS00023400, EN300-117537, Q744577, BRD-K04809113-001-01-7, 3,4-Dihydroxyphenethyl Alcohol, 3,4-Dihydroxyphenyl ethanol, InChI=1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2, 600-704-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OCCcccccc6)O))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Description | Indicator of maturity in olives which increases as the fruit ripens [DFC]. Hydroxytyrosol is found in many foods, some of which are fruits, olive, cloves, and grape wine. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Tyrosols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| 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., P09917 |
| Iupac Name | 4-(2-hydroxyethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT570 |
| Xlogp | -0.7 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUUBCHWRXWPFFH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | 0.151 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.458 |
| Synonyms | 2-(3,4-Dihydroxyphenyl)ethanol, 3-Hydroxytyrosol, 3,4-DHPEA, 3,4-Dihydroxybenzeneethanol, 3,4-Dihydroxyphenethyl alcohol, 8CI, 3,4-Dihydroxyphenolethanol, 3,4-Dihydroxyphenylethanol, 4-(2-Hydroxyethyl)-1,2-benzenediol, 4-(2-Hydroxyethyl)-1,2-benzenediol, 9CI, 5-Hydroxytyrosol, beta-3,4-Dihydroxyphenylethyl alcohol, Dopaol, Dopet, Hydroxytyrosol, 2-(3'-hydroxyphenyl)ethanol, 2-(3-hydroxyphenyl)ethanol, 2-(3',4'-Dihydroxyphenyl)ethanol, 2-(3,4-Hydroxyphenyl)ethanol, 3'-Hydroxytyrosol, 3,4-Dihydroxyphenethyl alcohol, Homoprotocatechuyl alcohol, 2-(3,4-dihydroxyphenyl)ethanol, 3-4-dihydroxy-phenethyl-alcohol, 34-dihydroxyphenylethanol, hydroxytyrosol |
| Substituent Name | Tyrosol, 1,2-diphenol, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO, cO |
| Compound Name | Hydroxytyrosol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| 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 | -0.6138593636363634 |
| Inchi | InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 |
| Smiles | C1=CC(=C(C=C1CCO)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tyrosols |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 5. Outgoing r'ship
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FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20506042 - 13. Outgoing r'ship
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FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16218695 - 16. Outgoing r'ship
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FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
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FOUND_INto/from Sparganium Stoloniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
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