Shikonin - 10mM in DMSO , CAS No.517-89-5

CAS: 517-89-5 Cat. No.: S424442 분자식: C₁₆H₁₆O₅ 분자량: 288.30 EC 번호: 610-730-7 PubChem CID: 479503

GRADE & PURITY 10mM in DMSO

Synonyms

5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione | Shikonin S | (+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone | 2-(2-methoxyethoxyl)ethyl 4-methylbenzenesulfonate | shikonin | (R)-5,8-Dihydroxy-2-(1-hydro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

A naphthoquinone derivative with angiogenesis inhibitor properties.

Specifications

동의어

5,8-Dihydroxy-2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione | Shikonin S | (+)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone | 2-(2-methoxyethoxyl)ethyl 4-methylbenzenesulfonate | shikonin | (R)-5,8-Dihydroxy-2-(1-hydro

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Shikonin is a naturally occurring active chemical found in the root of Lithospermum erythrorhizon and used as a Chinese herb. The compound is a naphthoquinone derivative and has been shown to have anti-inflammatory and anti-tumor properties, as well as al

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528774534

정식 스마일

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C

IUPAC Name

5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione

InChIKey

NEZONWMXZKDMKF-SNVBAGLBSA-N

INCHI

1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1

이성체 SMILES

CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C

PubChem CID

479503

분자량

288.30

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 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Aryl ketone - Quinone - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Secondary alcohol - Hydrocarbon derivative - Alcohol - 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: alpha-Naphthoquinones

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)

CDC25A Tchem M-phase inducer phosphatase 1 (1 Activities)

Discover Target: CDC25A

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

CDC25B Tchem M-phase inducer phosphatase 2 (1 Activities)

Discover Target: CDC25B

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

화학 및 물리적 특성

• 분자량: 288.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 288.1 Da
• Monoisotopic Mass: 288.1 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 501.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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