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Lignan P - 97%, high purity , CAS No.23363-35-1
Basic Description
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)
Specifications & Purity
≥97%
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Applications：
Lignan P is a metabolite of Etoposide (E933750), which is a DNA topoisomerase II inhibitor. Semi-synthetic derivative of podophyllotoxin, related structurally to Teniposide. It is also an Antineoplastic.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lignans, neolignans and related compounds
Class
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
Description
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504757470
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504757470
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
INCHI
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
InChIKey
FOVRGQUEGRCWPD-BRLGUANISA-N
Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O
Isomeric 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
Molecular Weight
562.52
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
Melt Point(°C)
230-233° C
Molecular Weight
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
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