Harmalan , CAS No.525-41-7

CAS: 525-41-7 Cat. No.: H668099 분자식: C₁₂H₁₂N₂ 분자량: 184.24 EC 번호: 833-620-2 PubChem CID: 160510

Synonyms

Harmalan | 1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole | 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole | 1-Methyl-4,9-dihydro-3H-beta-carboline | 1-Methyl-3,4-dihydro-beta-carboline | 1-methyl-3H,4H,9H-pyrido[3,4-b]indole | Dihydroharman | harman e | 3,4-di

Storage

Room temperature

Specifications

동의어

Harmalan | 1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole | 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole | 1-Methyl-4,9-dihydro-3H-beta-carboline | 1-Methyl-3,4-dihydro-beta-carboline | 1-methyl-3H,4H,9H-pyrido[3,4-b]indole | Dihydroharman | harman e | 3,4-di

보관 조건

Room temperature

제품 특성

• ALogP: 2.1

이름과 식별자

• 정식 스마일: CC1=NCCC2=C1NC3=CC=CC=C23
• IUPAC Name: 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
• InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3
• 이성체 SMILES: CC1=NCCC2=C1NC3=CC=CC=C23
• PubChem CID: 160510
• 분자량: 184.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • 분류 Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines 3-alkylindoles Benzenoids Pyrroles Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - 3-alkylindole - Indole - Indole or derivatives - Benzenoid - Heteroaromatic compound - Pyrrole - Ketimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Imine - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

NISCH Tclin Nischarin (2 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)

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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

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NISCH Tclin Nischarin (304 Activities)

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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H9 (1832 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

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관련 대상(비인간)

Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Plasmodium falciparum (966862 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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FM3A (1296 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Gabrp GABA-A receptor; anion channel (5731 Activities)

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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

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Drd5 Dopamine receptor (1304 Activities)

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Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)

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Grm5 Metabotropic glutamate receptor (9 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 184.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 184.1 Da
• Monoisotopic Mass: 184.1 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1