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2H-Pyran-2-one, 6-(6-(8-(acetyloxy)-4-hydroxy-7-(1-hydroxyethyl)-1,5-dimethyl-2,6-dioxabicyclo(3.2.1)oct-3-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-

HCID 6438901
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
65256-31-7
표준 SMILES
COc1cc(=O)oc(/C=C/C=C/C=C/C2OC3(C)C(C(C)O)OC(C)(C2O)C3OC(C)=O)c1C
InChIKey
UKPVUEBWITXZRF-BGSVYHRFSA-N
분자식
C25H32O9
평균 분자량
476.5 g/mol
단동위원소 질량
476.20463259

개요

Aurovertin B is a mycotoxin and antibiotic produced by the fungus Calcarisporium arbuscula. It is known for its ability to inhibit oxidative phosphorylation. (A3002, A3032)

이름 및 식별자

우선 이름
2H-Pyran-2-one, 6-(6-(8-(acetyloxy)-4-hydroxy-7-(1-hydroxyethyl)-1,5-dimethyl-2,6-dioxabicyclo(3.2.1)oct-3-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-
IUPAC
[4-hydroxy-7-(1-hydroxyethyl)-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

이름 및 동의어

[4-hydroxy-7-(1-hydroxyethyl)-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate2H-Pyran-2-one, 6-(6-(8-(acetyloxy)-4-hydroxy-7-(1-hydroxyethyl)-1,5-dimethyl-2,6-dioxabicyclo(3.2.1)oct-3-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-

데이터베이스 식별자

CAS
65256-31-7
PubChem CID
6438901

물성

구조 계산 물성

XLogP
1.1
극성 표면적
121 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
9
회전 가능 결합 수
8
무거운 원자 수
34
형식 전하
0
복잡도
975

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

독성 정보

Exposure RoutesOral, dermal, inhalation, and parenteral (contaminated drugs). (A3101)
Toxicity Summary · 1건

Aurovertins are a mixed, noncompetitive inhibitors of both ATP hydrolysis and synthesis. They do this by inhibiting the proton-pumping F1F0-ATP synthase by binding to beta-subunits in its F1 catalytic sector. F1F0-ATP synthase is responsible for the terminal step of oxidative phosphorylation. Each ATP synthase complex has three beta subunits, and aurovertins are believed to bind with varying affinity to two subunits on sites in a cleft between the nucleotide-binding and C-terminal domains, thus preventing closure of the catalytic interfaces necessary for the cyclic interconversion of catalytic sites. (A3032, A3033, A3034)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

화학 및 산업

용도 및 제조

UsesAurovertin D is a mycotoxin and antibiotic produced by the fungus Calcarisporium arbuscula. (A3002)

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