Pectolinarigenin, an active anti-inflammatory ingredient inCirsium chanroenicum, is a dual inhibitor ofcyclooxygenase-2 (COX-2)and5-lipoxygenase (5-LOX).

Targets

COX-2 ; 5-LOX ; 5-LOX

仕様

同義語

仕様と純度

≥98%

生化学的・生理学的メカニズム

Pectolinarigenin, an active anti-inflammatory ingredient in Cirsium chanroenicum, is a dual inhibitor of cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX).

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

ALogP

2.619

HBD数

回転可能な結合

名前と識別子

パブケム・シド

504763596

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504763596

カノニカル・スマイル

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O

IUPAC Name

5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one

InChIKey

GPQLHGCIAUEJQK-UHFFFAOYSA-N

INCHI

1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3

異性体SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O

PubChem CID

5320438

分子量

314.29

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - 分類 Flavonoids
    - Subclass O-methylated flavonoids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
分類	Flavonoids
Subclass	O-methylated flavonoids
Intermediate Tree Nodes	Not available
Direct Parent	6-O-methylated flavonoids
Alternative Parents	4'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Chromones Methoxybenzenes Anisoles Phenoxy compounds Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	4p-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - Hydroxyflavonoid - Flavone - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Chromone - 1-benzopyran - Benzopyran - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
説明	This compound belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
External Descriptors	Flavones and Flavonols
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

3 D構造

関連ターゲット（人間）

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

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

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

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

Discover Target: PIN1

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

A-375 (9258 Activities)

Lot Number	Certificate Type	日付	商品
I2205019	Certificate of Analysis	Jun 10, 2025	P412870
I2205020	Certificate of Analysis	Jun 10, 2025	P412870
I2205021	Certificate of Analysis	Jun 10, 2025	P412870
I2205022	Certificate of Analysis	Jun 10, 2025	P412870
I2205023	Certificate of Analysis	Jun 10, 2025	P412870

溶解度	Solubility (25°C) In vitro DMSO: 100 mg/mL (318.17 mM);
DMSO（mg / mL）最大溶解度	100
DMSO（mM）最大溶解度	318.177479398008
水（mg / mL）最大溶解度	-1
分子量	314.290 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	314.079 Da
Monoisotopic Mass	314.079 Da
Topological Polar Surface Area	85.200 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	468.000
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

Pectolinarigenin - ≥98% , CAS No.520-12-7

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