기본 정보
- CAS
20878-97-1- 표준 SMILES
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O- InChIKey
NUNFZNIXYWTZMW-LLVKDONJSA-N- 분자식
- C17H18O5
- 평균 분자량
- 302.32 g/mol
- 단동위원소 질량
- 302.11542367
개요
Mucronulatol is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It is functionally related to a (S)-isoflavan.
이름 및 식별자
- 우선 이름
- (-)-Mucronulatol
- IUPAC
- (3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
- 영어명
- [S,(-)]-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol
- 분자식
- C17H18O5
- 분자량
- 302.32
이름 및 동의어
Mucronulatol(-)-Mucronulatol20878-97-1CHEBI:7014Mucronulatol, (-)-(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol68RB5EFR8DDTXSID70331959RefChem:159982DTXCID00283053(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-olCHEMBL253474
이름 더 보기
SCHEMBL31146844LMPK12080024[S,(-)]-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-olQ27107401(3S)-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol(3S)-3-(2,4-Dimethoxy-3-oxidanyl-phenyl)-3,4-dihydro-2H-chromen-7-ol2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-, (3S)-
데이터베이스 식별자
- CAS
20878-97-1- PubChem CID
- 442811
- DTXSID
DTXSID70331959- ChEMBL
CHEMBL253474- ChEBI
CHEBI:7014- UNII
- 68RB5EFR8D
- Nikkaji
- J16.462C
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 68.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 363
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavans [PK1208]
화학 및 산업
공급사1 곳
CLEARSYNTH LABS LTD.+91-22-45045900 · [email protected]
추가 설명
정의ChEBI: A methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 2' and 4' and hydroxy groups at positions 7 and 3' respectively.
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