β-Hydroxyisovalerylshikonin - ≥99% , CAS No.7415-78-3

CAS: 7415-78-3 Cat. No.: H648056 분자식: C₂₁H₂₄O₇ 분자량: 388.41 PubChem CID: 100203

GRADE & PURITY ≥99%

Synonyms

3'-Hydroxyisovalerylshikonin; (c)micro-Hydroxyisovalerylshikonin | InChI=1/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3 | NSC110263 | NSC-110263 | beta-Hydroxyisovalerylshikoni

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Beta-hydroxyisovalerylshikonin is a natural product isolated from Lithospermum erythrorhizon , acts as a potent inhibitor of protein tyrosine kinases (PTK) , with IC 50 s of 0.7μM and 1μM for EGFR and v-Src receptor, respectively. Beta-hydroxyisovalerylshikonin is effective against a wide variety of tumor cell lines, and most efficiently induces cell-death in NCI-H522 and DMS114 cells

Form:Solid

IC50& Target:IC50: 0.7 μM (EGFR), 1 μM (v-Src)

Specifications

동의어

3'-Hydroxyisovalerylshikonin; (c)micro-Hydroxyisovalerylshikonin | InChI=1/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3 | NSC110263 | NSC-110263 | beta-Hydroxyisovalerylshikoni

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Beta-hydroxyisovalerylshikonin is a natural product isolated from Lithospermum erythrorhizon , acts as a potent inhibitor of protein tyrosine kinases (PTK) , with IC 50 s of 0.7μM and 1μM for EGFR and v-Src receptor, respectively. Beta-hydroxyisovalerylsh

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥99%

이름과 식별자

• 정식 스마일: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C
• IUPAC Name: [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
• InChIKey: MXANJRGHSFELEJ-UHFFFAOYSA-N
• INCHI: 1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3
• 이성체 SMILES: CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C
• 대체 CAS: 7415-78-3,87798-74-1
• PubChem CID: 100203
• NSC 번호: 110263
• MeSH 용어: beta-HIVS;beta-hydroxyisovalerylshikonin
• 분자량: 388.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Bicyclic monoterpenoids Aromatic monoterpenoids Quinones Aryl ketones Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Aryl ketone - Quinone - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Fatty acyl - Vinylogous acid - Tertiary alcohol - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

화학 및 물리적 특성

• 용해성: DMSO : 10 mg/mL (25.75 mM; ultrasonic and warming and heat to 60°C)
• 분자량: 388.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 388.152 Da
• Monoisotopic Mass: 388.152 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?80 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7415-78-3, the molecular formula is C21H24O7, and the molecular weight is 388.41 g/mol. InChIKey MXANJRGHSFELEJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.