Buddlejasaponin IVb - 10mM in DMSO , CAS No.152580-79-5

CAS: 152580-79-5 Cat. No.: B421806 Peso molecular: 943.12 PubChem CID: 91758420

GRADE & PURITY 10mM in DMSO

Synonyms

Saikosaponin 1bβ-​D-​Galactopyranoside,(3β,​4α,​16β)​-​16,​23,​28-​trihydroxyoleana-​11,​13(18)​-​dien-​3-​yl O-​β-​D-​glucopyranosyl-​(1→2)​-​O-​[β-​D-​glucopyranosyl-​(1→3)​]​-​6-​deoxy-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Buddlejasaponin IVb (Saikosaponin 1b), a major component of Pleurospermum kamtschaticum, exerts anti-inflammatory and cytotoxic effects against cancer cells.

Specifications

Sinónimos

Saikosaponin 1bβ-​D-​Galactopyranoside, (3β, ​4α, ​16β)​-​16, ​23, ​28-​trihydroxyoleana-​11, ​13(18)​-​dien-​3-​yl O-​β-​D-​glucopyranosyl-​(1→2)​-​O-​[β-​D-​glucopyranosyl-​(1→3)​]​-​6-​deoxy-

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Buddlejasaponin IVb (Saikosaponin 1b), a major component of Pleurospermum kamtschaticum, exerts anti-inflammatory and cytotoxic effects against cancer cells.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: -0.583
• Recuento HBD: 12
• Enlace rotable: 10

Nombres e identificadores

• Sonrisas canónicas: CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: CXSXBHMYYCPTHP-QZXFRBLOSA-N
• INCHI: 1S/C48H78O18/c1-22-31(54)38(65-40-36(59)34(57)32(55)25(18-49)62-40)39(66-41-37(60)35(58)33(56)26(19-50)63-41)42(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
• Isómeros SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• PubChem CID: 91758420
• Peso molecular: 943.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Steroids and steroid derivatives O-glycosyl compounds Disaccharides Oxanes Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Steroid - Disaccharide - Glycosyl compound - O-glycosyl compound - Oxane - Secondary alcohol - Polyol - Acetal - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Primary alcohol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 106.031045890237
• Agua (mg/ml) Solubilidad máxima: -1
• Peso molecular: 943.100 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 10
• Exact Mass: 942.519 Da
• Monoisotopic Mass: 942.519 Da
• Topological Polar Surface Area: 298.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1810.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 24
• 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