(+)-Catharanthine

HCID 5458190CAS 2468-21-5

기본 정보

표준 SMILES
CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey
CMKFQVZJOWHHDV-NQZBTDCJSA-N
분자식
C21H24N2O2
평균 분자량
336.4 g/mol
단동위원소 질량
336.18377801

개요

Catharanthine is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a methyl ester, a bridged compound, an organic heteropentacyclic compound, an alkaloid ester, a tertiary amino compound and a monoterpenoid indole alkaloid. It is a conjugate base of a catharanthine(1+).

이름 및 식별자

우선 이름
(+)-Catharanthine
IUPAC
methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

이름 및 동의어

Catharanthine2468-21-5(+)-CatharanthineWT0YJV846J(+)-3,4-DidehydrocoronaridineCHEBI:3469DTXSID80947621methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylatemethyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8,16-pentaene-1-carboxylateRefChem:574901DTXCID401527514219-586-6
이름 더 보기
Catharanthine BaseMFCD01753356CHEMBL2163793Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-Catharanthine, (+)-(6R,6aR,9R,11R)-Methyl 7-ethyl-6,6a,9,10,12,13-hexahydro-5H-6,9-methanopyrido[1',2':1,2]azepino[4,5-b]indole-6-carboxylateUNII-WT0YJV846JEINECS 219-586-6

데이터베이스 식별자

CAS
2468-21-5
PubChem CID
5458190
DTXSID
DTXSID80947621
ChEMBL
CHEMBL2163793
ChEBI
CHEBI:3469
UNII
WT0YJV846J
EC Number
219-586-6
Nikkaji
J15.154H、J2.996.318E

물성

구조 계산 물성

XLogP
2.8
극성 표면적
45.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
25

실험 및 물리화학적 성질

LogP3.45

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

관련 반응

7건

연결된 노트

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