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Prova documentale

Citato in 6 pubblicazioni peer-reviewed su cromatografia, sintesi organica e reazioni di accoppiamento incrociato.

Panoramica

1,3-Diphenyl-2-propenone was used in the preparation of pharmacologically-interesting heterocyclic systems like pyrazolines and pyrimidines。

Specifiche

Sinonimi

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

1,3-Diphenyl-2-propenone (chalcone) inhibits the proliferation of human breast cancer cell lines, MCF-7 and MDA-MB-231 by inducing apoptosis and blocking cell cycle progression in the G2/M phase. It is an inhibitor of Plasmodium falciparum cyclin-dependen

Condizioni di conservazione di stoccaggio

Store at -80°C

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Nomi e identificatori

Pubchem Sid

528772195

Sorrisi canonici

C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2

IUPAC Name

(E)-1,3-diphenylprop-2-en-1-one

InChIKey

DQFBYFPFKXHELB-VAWYXSNFSA-N

INCHI

1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

Isomeri SMILES

C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2

WGK Germania

RTECS

FL6900000

Peso molecolare

208.26

Reaxy-Rn

509985

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509985&ln=

Documentazione

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<<<<<<< HEAD Scarica SDS → ======= Scarica SDS → >>>>>>> release248-p3

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Dati avanzati

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Classe Linear 1,3-diarylpropanoids
    - Subclass Chalcones and dihydrochalcones

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Classe	Linear 1,3-diarylpropanoids
Subclass	Chalcones and dihydrochalcones
Intermediate Tree Nodes	Not available
Direct Parent	Retrochalcones
Alternative Parents	Styrenes Benzoyl derivatives Aryl ketones Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Retrochalcone - Aryl ketone - Styrene - Benzoyl - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Descrizione	This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
External Descriptors	chalcone
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

Struttura 3D

Obiettivi associati (umani)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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

AR Tclin Androgen Receptor (11781 Activities)

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

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

TXNRD1 Tclin Thioredoxin reductase 1 (99 Activities)

Discover Target: TXNRD1

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

AMY2A Tclin Pancreatic alpha-amylase (74 Activities)

Discover Target: AMY2A

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

TNFRSF1A Tchem Tumor necrosis factor receptor R1 (157 Activities)

Discover Target: TNFRSF1A

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

KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 Activities)

Discover Target: KCNMA1

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

Homo sapiens (32628 Activities)

Punto di infiammabilità (°F)	235.4 °F
Punto di infiammabilità (°C)	113 °C
Punto di ebollizione (°C)	348 °C
Punto di fusione (°C)	55-59℃
Peso molecolare	208.250 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	208.089 Da
Monoisotopic Mass	208.089 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	242.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

Chalcone - 10mM in DMSO , CAS No.94-41-7

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