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Hordenine

PubChem CID: 68313

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Compound Synonyms Hordenine, 539-15-1, 4-[2-(Dimethylamino)ethyl]phenol, Anhaline, 4-(2-(Dimethylamino)ethyl)phenol, N,N-Dimethyltyramine, Peyocactine, 4-(2-Dimethylaminoethyl)phenol, Hordenin, Cactine, Anhalin, Eremursine, Ordenina, Phenol, 4-[2-(dimethylamino)ethyl]-, p-Hydroxy-N,N-dimethylphenethylamine, Eremursin, Ordenine, p-(2-Dimethylaminoethyl)phenol, N,N-Dimethyl-p-hydroxyphenethylamine, Ordenina, Peyocactine, Hordenine (sulfate), CHEBI:5764, DTXSID2046096, UNII-K3489CA082, 3595-05-9, EINECS 208-710-4, MFCD00051462, K3489CA082, N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine, DTXCID0026096, p-[2-(Dimethylamino)ethyl]phenol, N,N-dimethyl-4-hydroxyphenylethylamine, Phenol, p-[2-(dimethylamino)ethyl]-, NCGC00160162-02, P-(2-(DIMETHYLAMINO)ETHYL)PHENOL, N,N-Dimethyl-4-hydroxy-beta-phenethylamine, Ordenina (sulfate), Peyocactine (sulfate), 2-(4-Hydroxyphenyl)-N,N-dimethylethylamine, N,N-Dimethyl-4-hydroxy-.beta.-phenethylamine, PHENOL, P-(2-(DIMETHYLAMINO)ETHYL)-, CAS-539-15-1, Hordetin, N-dimethyl-4-hydroxyphenylethylamine, Hordenine (Standard), HORDENINE [MI], HORDENINE [WHO-DD], SCHEMBL36798, Hordenine, analytical standard, CHEMBL505789, 4-(2-dimethylaminoethyl)-phenol, HY-N0113R, HMS3656M13, BCP22859, Hordenine, >=97.0% (HPLC), HY-N0113, phenol, 4-(2-dimethylamino)ethyl-, Tox21_111748, 4-Hydroxy-N,N-dimethylphenethylamine, s2385, STL565154, 4-[2-(Dimethylamino)ethyl]phenol #, AKOS000277358, Tox21_111748_1, BCP9000255, CCG-266321, FH09413, GS-0924, NCGC00160162-01, NCGC00160162-03, NCGC00160162-04, AC-11302, AC-34131, DB-052423, CS-0007797, H1351, NS00006025, SW219673-1, benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-, C06199, EN300-7358623, Q119915, SR-05000002241, SR-05000002241-2, BRD-K93631643-001-02-4, BRD-K93631643-001-03-2, BRD-K93631643-065-01-1, 208-710-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 23.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Amarylidaceae alkaloids, Phenylethylamines
Deep Smiles CNCCcccccc6))O)))))))C
Heavy Atom Count 12.0
Classyfire Class Benzene and substituted derivatives
Description Alkaloid from Hordeum vulgare (barley) Hordenine (N,N-dimethyl-4-hydroxyphenylethylamine) is a phenylethylamine alkaloid with antibacterial and antibiotic properties. It stimulates the release of norepinephrine in mammals. It is produced in nature by several varieties of plants in the family Cactaceae and by some in Acacia., Hordenine is a potent phenylethylamine alkaloid with antibacterial and antibiotic properties produced in nature by several varieties of plants in the family Cactacea. The major source of hordenine in humans is beer brewed from barley. Hordenine in urine interferes with tests for morphine, heroin and other opioid drugs. Hordenine is a biomarker for the consumption of beer. Hordenine is found in many foods, some of which are barley, sweet orange, corn, and cereals and cereal products.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Phenethylamines
Isotope Atom Count 0.0
Molecular Complexity 117.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O60678, Q9Y5R4, Q6P1Q9, Q8TCB7, O43709, O94925, n.a., P0DTD1
Iupac Name 4-[2-(dimethylamino)ethyl]phenol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.1
Superclass Benzenoids
Subclass Phenethylamines
Gsk 4 400 Rule True
Molecular Formula C10H15NO
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key KUBCEEMXQZUPDQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4
Logs -0.498
Rotatable Bond Count 3.0
State Solid
Logd 1.206
Synonyms 3595-05-9 (unspecified sulfate), 4-(2-Dimethylaminoethyl)phenol, 4-(2-Dimethylaminoethyl)phenol, 9CI, 4-[2-(Dimethylamino)ethyl]phenol, 4-Hydroxy-N,N-dimethylphenethylamine, Anhalin, Anhaline, Cactine, Eremursine, Hordenin, Hordetin, N-Dimethyltyramine, N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine, N,N-Dimethyl-4-hydroxy-&beta, -phenethylamine, N,N-Dimethyl-4-hydroxy-b-phenethylamine, N,N-Dimethyl-4-hydroxy-beta-phenethylamine, N,N-Dimethyl-4-hydroxy-β-phenethylamine, N,n-dimethyl-p-hydroxyphenethylamine, N,n-dimethyltyramine, Ordenina, Ordenine, p-(2-Dimethylaminoethyl)phenol, p-[2-(Dimethylamino)ethyl]phenol, P-hydroxy-n,n-dimethylphenethylamine, Peyocactine, Phenol, 4-[2-(dimethylamino)ethyl]-, Phenol, p-[2-(dimethylamino)ethyl]-, N,N-Dimethyltyramine, Hordenine hydrochloride, Hordenine sulfate (2:1), Hordenine sulfate (1:1), N,N-Dimethyl-p-hydroxyphenethylamine, p-Hydroxy-N,N-dimethylphenethylamine, hordenine, hordeumin
Substituent Name Phenethylamine, Aralkylamine, Phenol, Tertiary aliphatic amine, Tertiary amine, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups CN(C)C, cO
Compound Name Hordenine
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 165.115
Formal Charge 0.0
Monoisotopic Mass 165.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 165.23
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 -2.3468632
Inchi InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
Smiles CN(C)CCC1=CC=C(C=C1)O
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Phenethylamines
Np Classifier Superclass Tyrosine alkaloids

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