Amarogentin - Moligand™, 10mM in DMSO , Agonist of TAS2R30;Agonist of TAS2R43;Agonist of TAS2R46;Agonist of TAS2R50, CAS No.21018-84-8, Agonist of TAS2R30;Agonist of TAS2R43;Agonist of TAS2R46;Agonist of TAS2R50

CAS: 21018-84-8 Cat. No.: A422554 분자식: C₂₉H₃₀O₁₃ 분자량: 586.54 EC 번호: 639-021-0

등급 & 순도 Moligand™, 10mM in DMSO

Synonyms

1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((2-O-((3,3',5-trihydroxy(1,1'-biphenyl)-2-yl)carbonyl)-beta-D-glucopyranosyl)oxy)-, (4aS,5R,6S)- | AMAROGENTIN [MI] | C09767 | SCHEMBL1031187 | HY-N2447 | GTPL12459 | 5L82GT5I0W | Q3613679 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

사양

동의어

1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((2-O-((3,3',5-trihydroxy(1,1'-biphenyl)-2-yl)carbonyl)-beta-D-glucopyranosyl)oxy)-, (4aS,5R,6S)- | AMAROGENTIN [MI] | C09767 | SCHEMBL1031187 | HY-N2447 | GTPL12459 | 5L82GT5I0W | Q3613679 |

사양 및 순도

Moligand™, 10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

AGONIST

작동 메커니즘

Agonist of TAS2R30;Agonist of TAS2R43;Agonist of TAS2R46;Agonist of TAS2R50

이름과 식별자

Pubchem Sid

528775222

정식 스마일

C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

IUPAC Name

[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

InChIKey

DBOVHQOUSDWAPQ-WTONXPSSSA-N

INCHI

1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1

이성체 SMILES

C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O

분자량

586.54

Reaxy-Rn

36821622

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36821622&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Hexoses p-Hydroxybenzoic acid alkyl esters o-Hydroxybenzoic acid esters O-glycosyl compounds Salicylic acid and derivatives Benzoyl derivatives Resorcinols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Delta valerolactones Dicarboxylic acids and derivatives Oxanes Vinylogous acids Enoate esters Vinylogous esters Secondary alcohols Acetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Hexose monosaccharide - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - O-glycosyl compound - Glycosyl compound - Dihydroxybenzoic acid - Salicylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Resorcinol - Benzoyl - Delta_valerolactone - Delta valerolactone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Vinylogous ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Lactone - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: monosaccharide derivative - secoiridoid glycoside

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

관련 대상(인간)

TAS2R43 Tchem Taste receptor type 2 member 43 (0 Activities)

Discover Target: TAS2R43

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TAS2R46 Tchem Taste receptor type 2 member 46 (0 Activities)

Discover Target: TAS2R46

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TAS2R50 Tchem Taste receptor type 2 member 50 (0 Activities)

Discover Target: TAS2R50

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TAS2R30 Tchem Taste receptor type 2 member 30 (0 Activities)

Discover Target: TAS2R30

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

화학 및 물리적 특성

• 분자량: 586.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 586.169 Da
• Monoisotopic Mass: 586.169 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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