Tubeimoside II - ≥96% , CAS No.115810-12-3

CAS: 115810-12-3 Cat. No.: T414402 Molecular Weight: 1335.43 PubChem CID: 14037387

GRADE & PURITY ≥96%

Synonyms

Tubeimoside-B | Tubeimoside BOlean-​12-​en-​28-​oic acid,3-​[[2-​O-​[4-​O-​[(3S)​-​4-​carboxy-​3-​hydroxy-​3-​methyl-​1-​oxobutyl]​-​α-​L-​arabinopyranosyl]​-​β-​D-​glucopyranosyl]​oxy]​-​2,​16,​23-​trihydroxy-​,28-​(O-​β-​D-​xylopyranosyl-​(1→3)​-​O-​6-​

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Tubeimoside II (Tubeimoside B), a natural triterpenoid saponin isolated from herb, show anti-inflammatory, antitumor, and antitumor-promoting effects.

Specifications

Synonyms

Tubeimoside-B | Tubeimoside BOlean-​12-​en-​28-​oic acid, 3-​[[2-​O-​[4-​O-​[(3S)​-​4-​carboxy-​3-​hydroxy-​3-​methyl-​1-​oxobutyl]​-​α-​L-​arabinopyranosyl]​-​β-​D-​glucopyranosyl]​oxy]​-​2, ​16, ​23-​trihydroxy-​, 28-​(O-​β-​D-​xylopyranosyl-​(1→3)​-​O-​6-​

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

Tubeimoside II (Tubeimoside B), a natural triterpenoid saponin isolated from herb, show anti-inflammatory, antitumor, and antitumor-promoting effects.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Product Properties

• ALogP: -2.708
• HBD Count: 14
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504767556
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767556
• Canonical Smiles: CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
• IUPAC Name: 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione
• InChIKey: GBWAAJJGXQJTTA-UHFFFAOYSA-N
• INCHI: 1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3
• Isomeric SMILES: CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
• PubChem CID: 14037387
• Molecular Weight: 1335.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Oligosaccharides O-glycosyl compounds Tricarboxylic acids and derivatives Oxanes Tertiary alcohols Secondary alcohols Carboxylic acid esters Lactones Cyclic alcohols and derivatives Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Oligosaccharide - Glycosyl compound - O-glycosyl compound - Tricarboxylic acid or derivatives - Oxane - Tertiary alcohol - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Polyol - Acetal - Organic oxygen compound - Primary alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (74.88 mM)
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 74.8822476655459
• Water(mg / mL) Max Solubility: 100
• Water(mM) Max Solubility: 74.8822476655459
• Molecular Weight: 1335.400 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 30
• Rotatable Bond Count: 4
• Exact Mass: 1334.61 Da
• Monoisotopic Mass: 1334.61 Da
• Topological Polar Surface Area: 465.000 Ų
• Heavy Atom Count: 93
• Formal Charge: 0
• Complexity: 2740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 34
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1