Lignan P - ≥97% , CAS No.23363-35-1

CAS: 23363-35-1 Cat. No.: L353964 분자식: C₂₇H₃₀O₁₃ 분자량: 562.52 PubChem CID: 159949

GRADE & PURITY ≥97%

Synonyms

Glucopyranoside, 4'-demethylepipodophyllotoxin, beta-D- | 4'-DEMETHYLEPIPODOPHYLLOTOXIN .BETA.-D-GLUCOPYRANOSIDE | 4'-Demethylepipodophyllotoxin glucoside | Pptoxin II | DTXSID60946031 | 4'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P)

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

Lignan P is a metabolite of Etoposide, which is a DNA topoisomerase II inhibitor. Semi-synthetic derivative of podophyllotoxin, related structurally to Teniposide. It is also an Antineoplastic.

Specifications

동의어

Glucopyranoside, 4'-demethylepipodophyllotoxin, beta-D- | 4'-DEMETHYLEPIPODOPHYLLOTOXIN .BETA.-D-GLUCOPYRANOSIDE | 4'-Demethylepipodophyllotoxin glucoside | Pptoxin II | DTXSID60946031 | 4'-Demethylepipodophyllotoxin 9-(beta-D-Glucopyranoside) (Lignan P)

사양 및 순도

≥97%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 504757470
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757470
• 정식 스마일: COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O
• IUPAC Name: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
• InChIKey: FOVRGQUEGRCWPD-BRLGUANISA-N
• INCHI: 1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1
• 이성체 SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• PubChem CID: 159949
• 분자량: 562.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 분류 Lignan lactones
      • Subclass Podophyllotoxins

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 분류: Lignan lactones
• Subclass: Podophyllotoxins
• Intermediate Tree Nodes: Not available
• Direct Parent: Podophyllotoxins
• Alternative Parents: Lignan glycosides Aryltetralin lignans Furanonaphthodioxoles Hexoses O-glycosyl compounds Tetralins Dimethoxybenzenes Methoxyphenols Benzodioxoles Anisoles Phenoxy compounds Alkyl aryl ethers Oxanes Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Podophyllotoxin - Lignan glycoside - 1-aryltetralin lignan - Linear furanonaphthodioxole - Naphthofuran - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Tetralin - M-dimethoxybenzene - Methoxyphenol - Dimethoxybenzene - Benzodioxole - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Oxane - Gamma butyrolactone - Tetrahydrofuran - Secondary alcohol - Carboxylic acid ester - Lactone - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Polyol - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic oxide - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one).
• 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

관련 대상(인간)

KB (17409 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
• 녹는점(°C): 230-233° C
• 분자량: 562.500 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 562.169 Da
• Monoisotopic Mass: 562.169 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 892.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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