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Blinin - 10mM in DMSO, high purity , CAS No.125675-09-4
Basic Description
Synonyms
2(5H)-Furanone,4-[2-[(1S,2R,4aS,7S,8aR)-4a-[(acetyloxy)methyl]-1,2,3,4,4a,7,8,8a-octahydro-7-hydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-naphthalenyl]ethyl]-
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Blinin, isolated from the whole plant of Conyza blinii, is used in folk medicine in the south-west of China.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
Blinin, isolated from the whole plant ofConyza blinii, is used in folk medicine in the south-west of China.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Terpene lactones
Intermediate Tree Nodes
Not available
Direct Parent
Diterpene lactones
Alternative Parents
Colensane and clerodane diterpenoids Dicarboxylic acids and derivatives Butenolides Enoate esters Secondary alcohols Lactones Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Diterpene lactone - Diterpenoid - Clerodane diterpenoid - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organooxygen compound - Primary alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
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.
Product Properties
ALogP
2.258
HBD Count
2
Rotatable Bond
7
Names and Identifiers
IUPAC Name
[(2S,4aS,7R,8S,8aR)-2-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl acetate
INCHI
InChI=1S/C22H32O6/c1-14-4-7-22(13-28-15(2)24)17(11-23)9-18(25)10-19(22)21(14,3)6-5-16-8-20(26)27-12-16/h8-9,14,18-19,23,25H,4-7,10-13H2,1-3H3/t14-,18-,19-,21+,22-/m1/s1
InChIKey
XXSSNTKMBVTREV-DDHROXKOSA-N
Smiles
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3)CC(C=C2CO)O)COC(=O)C
Isomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C[C@@H](C=C2CO)O)COC(=O)C
PubChem CID
59054177
Molecular Weight
392.49
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
78
DMSO(mM) Max Solubility
198.731177864404
Water(mg / mL) Max Solubility
-1
Molecular Weight
392.500 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
7
Exact Mass
392.22 Da
Monoisotopic Mass
392.22 Da
Topological Polar Surface Area
93.100 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
695.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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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