Dehydroevidiamine , CAS No.D668089

CAS: D668089 Cat. No.: D668089 Summenformel: C₁₉H₁₆N₃O⁺ Molekulargewicht: 302.3 PubChem CID: 156372

Synonyms

Dehydroevidiamine|Dehydroevodiamine HCl|Evodiamine, derivative of|14-Methyl-5-oxo-5,7,8,13-tetrahydro-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-14-ium

Storage

Room temperature

Spezifikationen

Synonyme

Dehydroevidiamine | Dehydroevodiamine HCl | Evodiamine, derivative of | 14-Methyl-5-oxo-5,7,8,13-tetrahydro-indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-14-ium

Storage

Room temperature

Produkteigenschaften

ALogP

2.9

Namen und Kennungen

Kanonisches Lächeln

C[N+]1=C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3

IUPAC Name

21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

InChIKey

VXHNSVKJHXSKKM-UHFFFAOYSA-O

INCHI

1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1

Isomere SMILES

C[N+]1=C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3

PubChem CID

156372

Molekulargewicht

302.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Quinazolines Pyridopyrimidines 3-alkylindoles Pyrimidones Pyridines and derivatives Benzenoids Vinylogous amides Pyrroles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Diazanaphthalene - Pyridopyrimidine - Quinazoline - 3-alkylindole - Indole - Pyrimidone - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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

Zugehörige Ziele (menschlich)

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

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAW264.7 (28094 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aorta (2975 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 302.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 302.129 Da
• Monoisotopic Mass: 302.129 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 557.000
• 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