Ergosine

HCID 105137

기본 정보

CAS: 561-94-4
표준 SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIKey: NESVMZOPWPCFAU-ZPRCMDFASA-N
분자식: C30H37N5O5
평균 분자량: 547.6 g/mol
단동위원소 질량: 547.2794693

개요

Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.

이름 및 식별자

우선 이름: Ergosine
IUPAC: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

이름 및 동의어

Ergosine561-94-4alpha-Ergosine6WF908487HCHEBI:4823DTXSID50893989NSC-122047(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione(6aR,9R)-N-((1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamideRefChem:137523

이름 더 보기

DTXCID101324032209-226-6(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trioneEINECS 209-226-6NSC 122047BRN 0102152ergosin

데이터베이스 식별자

CAS: 561-94-4
PubChem CID: 105137
DTXSID: DTXSID50893989
ChEBI: CHEBI:4823
UNII: 6WF908487H
EC Number: 209-226-6
Nikkaji: J33.904K

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 118 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 40
형식 전하: 0
복잡도: 1,140

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 561-94-4
표준 SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)C(=O)N12
InChIKey: NESVMZOPWPCFAU-ZPRCMDFASA-N
분자식: C30H37N5O5
평균 분자량: 547.6 g/mol
단동위원소 질량: 547.2794693

개요

Ergosine is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.