Alisol B Acetate - 10mM in DMSO , CAS No.26575-95-1

CAS: 26575-95-1 Cat. No.: A422938 분자식: C₃₂H₅₀O₅ 분자량: 514.74 EC 번호: 683-170-4

GRADE & PURITY 10mM in DMSO

Synonyms

(8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXYDAMMAR-13(17)-EN-3-ONE | Alisol B 23-acetate | Dammar-13(17)-en-3-one, 23-(acetyloxy)-24,25-epoxy-11-hydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)- | CHEBI:184020 | Q633980

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

Alisol B Acetate Alisol B acetate, a triterpene from Alismatis rhizoma, induces Bax up-regulation and nuclear translocation, the activation of initiator caspase-8 and caspase-9, and executor caspase-3, suggesting the involvement of both extrinsic and intrinsic apoptosis pathways.

Specifications

동의어

(8.ALPHA.,9.BETA.,11.BETA.,14.BETA.,23S,24R)-23-(ACETYLOXY)-24,25-EPOXY-11-HYDROXYDAMMAR-13(17)-EN-3-ONE | Alisol B 23-acetate | Dammar-13(17)-en-3-one, 23-(acetyloxy)-24,25-epoxy-11-hydroxy-, (8alpha,9beta,11beta,14beta,23S,24R)- | CHEBI:184020 | Q633980

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Alisol B acetate, a triterpene from Alismatis rhizoma, induces Bax up-regulation and nuclear translocation, the activation of initiator caspase-8 and caspase-9, and executor caspase-3, suggesting the involvement of both extrinsic and intrinsic apoptosis p

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

5.161

hba_count

4

HBD 수

1

회전 가능한 결합

6

이름과 식별자

Pubchem Sid

528769476

정식 스마일

CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O

IUPAC Name

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

InChIKey

NLOAQXKIIGTTRE-JSWHPQHOSA-N

INCHI

1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

이성체 SMILES

C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O

분자량

514.74

Reaxy-Rn

15802026

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15802026&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Steroid esters 3-oxo-5-alpha-steroids 11-beta-hydroxysteroids Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Steroid ester - 3-oxosteroid - Hydroxysteroid - Oxosteroid - 11-beta-hydroxysteroid - 11-hydroxysteroid - 3-oxo-5-alpha-steroid - Steroid - Cyclic alcohol - Cyclic ketone - Carboxylic acid ester - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 194.274195491129
• 분자량: 514.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 514.366 Da
• Monoisotopic Mass: 514.366 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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