Steviol

HCID 452967CAS 471-80-7

기본 정보

표준 SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3
InChIKey: QFVOYBUQQBFCRH-VQSWZGCSSA-N
분자식: C20H30O3
평균 분자량: 318.4 g/mol
단동위원소 질량: 318.21949482

개요

Steviol is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is a tertiary allylic alcohol, a monocarboxylic acid, a bridged compound, an ent-kaurane diterpenoid and a tetracyclic diterpenoid. It is a conjugate acid of a steviol(1-).

이름 및 식별자

우선 이름: Steviol
IUPAC: (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
영어명: Steviol
분자식: C20H30O3
분자량: 318.45

이름 및 동의어

Steviol471-80-7(-)-SteviolHydroxydehydrostevic acid4741LYX6RTDTXSID50897427(14-alpha)-13-Hydroxykaur-16-en-18-oic acidCHEBI:145024NSC-226902(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acidKaur-16-en-18-oic acid, 13-hydroxy-, (4alpha)-(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid

이름 더 보기

(4R)-13-Hydroxykaur-16-en-18-oic acid2,3,4,4aα,4b,5,6,7,8,8aα,9,10-Dodecahydro-2β-hydroxy-4bβ,8α-dimethyl-12-methylene-1H-2α,10aα-ethanophenanthrene-8β-carboxylic acidSTEVIOL(P)NSC 226902Steviol-RMSteviol StandardSteviol USP/EP/BP

RefChem:185727DTXCID401326770(4R,4aS,6aR,9S,11aR,11bS)-9-Hydroxy-4,11b-dimethyl-8-methylidenetetradecahydro-6a,9-methanocyclohepta(a)naphthalene-4-carboxylic acidMFCD00210558(4R,4aS,6aR,9S,11aR,11bS)-9-hydroxy-4,11b-dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acidKaur-16-en-18-oic acid, 13-hydroxy-, (4.alpha.)-13-Hydroxykaurenoic acid13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid

데이터베이스 식별자

CAS: 471-80-7
PubChem CID: 452967
DTXSID: DTXSID50897427
ChEMBL: CHEMBL463996
ChEBI: CHEBI:145024
UNII: 4741LYX6RT
Nikkaji: J9.989I

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 23
형식 전하: 0
복잡도: 583

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]

Collision Cross Section173.38 Å² [M+H]+ [CCS Type: TW]

물리화학적 성질

녹는점: 215 ° · 215°
끓는 점: 464.5 · 464.5±45.0 °C(Predicted)
밀도: 1.17 · 1.17±0.1 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 10 mg/mL · DMSO: >10mg/mL
물리적 상태: 가루
산도 계수 (pKa): 4.65 · 4.65±0.60(Predicted)
색상: 흰색에서 황갈색까지
안정성: 감광성
InChIKey: QFVOYBUQQBFCRH-ZPNQOMQUSA-N
SMILES: O.C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](O)(CC[C@@H]23)C4)C(O)=O
LogP: 4.035 · 4.035 (est)

안전 및 규제

안전 데이터

wgk: 3
rtecs: NZ8176000
HS 번호: 29181990
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Steviol is an aglycone of the natural sweetener Stevioside (90%, S686730) and is found to be highly mutagenic compared to Stevioside.

공급사50 곳

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