Isocucurbitacin B - Moligand™,≥98% , CAS No.17278-28-3

CAS: 17278-28-3 Cat. No.: I664389 분자식: C₃₂H₄₆O₈ 분자량: 558.71

GRADE & PURITY Moligand™, ≥98%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Isocucurbitacin B is a natural terpenoid compound found in Pedicellus Melo. Isocucurbitacin B can inhibit the PI3K/AKT, MAPK, and STAT3 signaling pathways and downregulate CAV1 expression. Isocucurbitacin B can inhbit cancer cell proliferation, migration and invision. Isocucurbitacin B can induce apoptosis and cause G2/M phase arrest. Isocucurbitacin B can decrease intracellular cholesterol and PH levels and increase intracellular calcium levels. Isocucurbitacin B can be used for the research of cancer, such as glioma.

Specifications

사양 및 순도

Moligand™,≥98%

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(=O)C(C4(C)C)O)C)C)C)O)O
• IUPAC Name: [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
• InChIKey: WTBZNVRBNJWSPF-DZEACCAPSA-N
• INCHI: 1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
• 이성체 SMILES: CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)C)O)O
• 대체 CAS: 17278-28-3
• NSC 번호: 106400
• MeSH 용어: epi-isocucurbitacin B;isocucurbitacin B
• 분자량: 558.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Cucurbitacins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Cucurbitacins
• Intermediate Tree Nodes: Not available
• Direct Parent: Cucurbitacins
• Alternative Parents: Triterpenoids Steroid esters 11-oxosteroids 14-alpha-methylsteroids 16-alpha-hydroxysteroids 3-alpha-hydroxysteroids 3-hydroxy delta-5-steroids Delta-5-steroids Acyloins Tertiary alcohols Enones Acryloyl compounds Alpha-hydroxy ketones Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cucurbitacin skeleton - Triterpenoid - 22-oxosteroid - 21-oxosteroid - 20-hydroxysteroid - Steroid ester - 3-hydroxy-delta-5-steroid - Hydroxysteroid - 3-hydroxysteroid - 11-oxosteroid - 14-alpha-methylsteroid - Oxosteroid - 2-oxosteroid - 16-alpha-hydroxysteroid - 3-alpha-hydroxysteroid - 16-hydroxysteroid - Delta-5-steroid - Acyloin - Alpha-hydroxy ketone - Alpha,beta-unsaturated ketone - Tertiary alcohol - Cyclic alcohol - Acryloyl-group - Enone - Cyclic ketone - Secondary alcohol - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
• 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

화학 및 물리적 특성

• 감도: light sensitive
• 분자량: 558.700 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 558.319 Da
• Monoisotopic Mass: 558.319 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1