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Baohuoside I - Analysis standard, high purity , CAS No.113558-15-9, Inhibitor of phosphodiesterase 5A
Basic Description
Synonyms
3,5,7-Trihydroxy-4'-methoxyl-8-prenylflavone-3-O-rhamnopyranoside | AMY496 | butyn-2-ol | EINECS 217-966-6 | A894345 | 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one | 3,5,7
Specifications & Purity
Moligand™, analytical standard
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.
Grade
analytical standard, Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of phosphodiesterase 5A
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Flavonoid glycosides
Intermediate Tree Nodes
Flavonoid O-glycosides
Direct Parent
Flavonoid-3-O-glycosides
Alternative Parents
8-prenylated flavones 4'-O-methylated flavonoids 7-hydroxyflavonoids 5-hydroxyflavonoids Hexoses Chromones O-glycosyl compounds Anisoles Methoxybenzenes Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Oxanes Heteroaromatic compounds Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Acetals Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
8-prenylated flavone - Flavonoid-3-o-glycoside - 4p-methoxyflavonoid-skeleton - Hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Flavone - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Chromone - 1-benzopyran - Benzopyran - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Monosaccharide - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Ether - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
External Descriptors
glycosyloxyflavone
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
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
INCHI
InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
InChIKey
NGMYNFJANBHLKA-LVKFHIPRSA-N
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O
Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O
Molecular Weight
514.52
Reaxy-Rn
37851762
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37851762&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
514.500 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
6
Exact Mass
514.184 Da
Monoisotopic Mass
514.184 Da
Topological Polar Surface Area
155.000 Ų
Heavy Atom Count
37
Formal Charge
0
Complexity
874.000
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
Citations of This Product
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1 Citations
I2208633