Baohuoside I - Moligand™, 10mM in DMSO , Inhibitor of phosphodiesterase 5A, CAS No.113558-15-9, Inhibitor of phosphodiesterase 5A

CAS: 113558-15-9 Cat. No.: B420685 Fórmula: C₂₇H₃₀O₁₀ Peso molecular: 514.52

GRADE & PURITY Moligand™, 10mM in DMSO

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

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

Especificaciones y pureza

Moligand™, 10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of phosphodiesterase 5A

Nombres e identificadores

Pubchem Sid

528771386

Sonrisas canónicas

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

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

InChIKey

NGMYNFJANBHLKA-LVKFHIPRSA-N

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

Isómeros 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

Peso molecular

514.52

Reaxy-Rn

37851762

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37851762&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid-3-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (0 Activities)

Discover Target: PDE5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Vero (26788 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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