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2-Demethyl Colchicine , CAS No.102491-80-5
Basic Description
Synonyms
V9U19L3N0J | Acetamide, N-[(7S)-5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxobenzo[a]heptalen-7-yl]- | NSC180533 | NSC-180533 | 2-O-demethyl colchicine | (-)-2-Demethylcolchicine | Acetamide, N-(5,6,7,9-tetrahydro-2-hydroxy-1,3,10-trimethoxy-9-oxob
Specifications & Purity
≥95%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
2-Demethyl Colchicine is a metabolite of Colchicine, and shows anti-tumor activity.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Hydrocarbon derivatives
Class
Tropones
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Tropones
Alternative Parents
Anisoles Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Cyclic ketones Organopnictogen compounds Organonitrogen compounds Organic oxides
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Anisole - Tropone - Alkyl aryl ether - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Cyclic ketone - Ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
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)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
INCHI
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey
DPOVAJCRYIUTBD-HNNXBMFYSA-N
Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
Isomeric SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)OC
Molecular Weight
385.41
Reaxy-Rn
2824074
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2824074&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Chloroform (Sparingly)
Melt Point(°C)
166-168°C (lit.)
Molecular Weight
385.400 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
385.153 Da
Monoisotopic Mass
385.153 Da
Topological Polar Surface Area
94.100 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
724.000
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
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K2404256