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Pseudolaric acid B-O-β-D-glucopyranoside - 98%, high purity , CAS No.98891-41-9
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
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
Sphenolobane diterpenoids Tetracarboxylic acids and derivatives Hexoses Delta valerolactones Oxepanes Fatty acid esters Oxanes Enoate esters Methyl esters Secondary alcohols Acetals Polyols Oxacyclic compounds Carbonyl compounds Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Diterpene lactone - Diterpenoid - Prenyldaucane diterpenoid - Tetracarboxylic acid or derivatives - Hexose monosaccharide - Caprolactone - Delta valerolactone - Fatty acid ester - Delta_valerolactone - Oxepane - Fatty acyl - Monosaccharide - Oxane - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Lactone - Polyol - Carboxylic acid derivative - Oxacycle - Acetal - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Primary alcohol - Organic oxygen compound - Carbonyl group - Alcohol - 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.
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
methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
INCHI
InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1
InChIKey
UUDZDKPKXAEKLA-YHLOYHKPSA-N
Smiles
CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)C(=O)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Alternate CAS
98891-41-9
PubChem CID
10031398
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
594.600 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
13
Rotatable Bond Count
10
Exact Mass
594.231 Da
Monoisotopic Mass
594.231 Da
Topological Polar Surface Area
195.000 Ų
Heavy Atom Count
42
Formal Charge
0
Complexity
1210.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
9
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
2
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
2
Covalently-Bonded Unit Count
1
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