Catiguanin B
기본 정보
- CAS
1001609-88-6- 표준 SMILES
COC(=O)C[C@H]1c2cc(O)c(O)cc2Oc2cc(O)c3c(c21)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3- InChIKey
XECJBJHITROSPL-WSONZKGWSA-N- 분자식
- C25H22O10
- 평균 분자량
- 482.4 g/mol
- 단동위원소 질량
- 482.12129689
개요
Catiguanin B is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a methyl ester, a polyphenol, a member of catechols, an organic heterotetracyclic compound and an extended flavonoid.
이름 및 식별자
- 우선 이름
- Catiguanin B
- IUPAC
- methyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate
이름 및 동의어
catiguanin BCHEBI:65602DTXSID4013180201001609-88-6methyl [(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-yl]acetatemethyl ((2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano(2,3-a)xanthen-12-yl)acetatemethyl 2-((2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano(2,3-a)xanthen-12-yl)acetatemethyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetateRefChem:124005DTXCID501747812CHEMBL437966Q27134068
데이터베이스 식별자
- CAS
1001609-88-6- PubChem CID
- 24762916
- DTXSID
DTXSID401318020- ChEMBL
CHEMBL437966- ChEBI
CHEBI:65602- Nikkaji
- J2.456.621H
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 166 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 765
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