5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
기본 정보
- CAS
27542-39-8- 표준 SMILES
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O- InChIKey
JXASPPWQHFOWPL-LFXZADKFSA-N- 분자식
- C22H22O12
- 평균 분자량
- 478.4 g/mol
개요
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has been reported in Calendula officinalis, Primula daonensis, and other organisms with data available.
이름 및 식별자
- 우선 이름
- 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
- IUPAC
- 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- 영어명
- 2-(3-Hydroxy-4-methoxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
- 분자식
- C22H22O12
- 분자량
- 478.41
이름 및 동의어
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneRefChem:1072242Tamarixin27542-39-8CHEMBL35891992-(3-Hydroxy-4-methoxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-oneorb1681218HY-N9880BDBM50270510LMPK12112405TN5514
이름 더 보기
Tamarixetin 3-O-glucosideTamarixin/Tamarixetin 3-O-glucoside4'-O-methylquercetin-3-O-β-D-glucopyranoside3-(β-D-Glucopyranosyloxy)-3',5,7-trihydroxy-4'-methoxyflavone3',5,7-Trihydroxy-3-[(β-D-glucopyranosyl)oxy]-4'-methoxyflavone2-(3-Hydroxy-4-methoxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 196 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 773
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
물리화학적 성질
- 녹는점
- 218 · 218-220 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- 끓는 점
- 836.4 · 836.4±65.0 °C(Predicted)
- 밀도
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.17 · 6.17±0.40(Predicted)
관련 반응
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