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

CAS: 152580-79-5 Cat. No.: B421806 Formule: C₄₈H₇₈O₁₈ Poids moléculaire: 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

Vue d’ensemble

Information

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

Specifications

Synonymes

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-

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

-0.583

Nombre de HBD

12

Liaison rotative

10

Noms et identifiants

Pubchem Sid

528769966

Sourires canoniques

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

Isomères 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

Poids moléculaire

943.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 106.031045890237
• Eau (mg/mL) Solubilité maximale: -1
• Poids moléculaire: 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