Neoaureothin
기본 정보
- CAS
59795-94-7- 표준 SMILES
COc1oc([C@H]2C/C(=C/C(C)=C/C(C)=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C- InChIKey
IZICQJAGBLBAMJ-QDYRYYKCSA-N- 분자식
- C28H31NO6
- 평균 분자량
- 477.5 g/mol
- 단동위원소 질량
- 477.21513771
개요
Spectinabilin is a polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has a role as an antiviral agent, a nematicide, an antiplasmodial drug and a bacterial metabolite. It is a member of 4-pyranones, a ketene acetal, a polyketide, a member of oxolanes and a C-nitro compound. It is functionally related to a deoxyspectinabilin.
이름 및 식별자
- 우선 이름
- Neoaureothin
- IUPAC
- 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one
- 영어명
- (+)-2-Methoxy-3,5-dimethyl-6-[tetrahydro-4-[(1Z,2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene]furan-2-yl]-4H-pyran-4-one
- 분자식
- C28H31NO6
- 분자량
- 477.55
이름 및 동의어
NEOAUREOTHIN(+)-neoaureothin28900-27-82-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]tetrahydrofuran-2-yl]pyran-4-one2-methoxy-3,5-dimethyl-6-{(2R,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trien-1-ylidene]tetrahydrofuran-2-yl}-4H-pyran-4-oneSPECTINABILINECHEMBL456465orb1694418SCHEMBL18133418HY-N8504LMPK09000037AKOS040754763
이름 더 보기
Spectinabilin4H-Pyran-4-one, 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-tetrahydro-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrien-1-ylidene]-2-furanyl]-
CS-0145231T35668(+)-2-Methoxy-3,5-dimethyl-6-[tetrahydro-4-[(1Z,2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)-2,4,6-heptatrienylidene]furan-2-yl]-4H-pyran-4-one2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one4H-PYRAN-4-ONE, 2-METHOXY-3,5-DIMETHYL-6-((2R,4Z)-TETRAHYDRO-4-((2E,4E,6E)-2,4,6-TRIMETHYL-7-(4-NITROPHENYL)-2,4,6-HEPTATRIEN-1-YLIDENE)-2-FURANYL)-
물성
구조 계산 물성
- XLogP
- 6.2
- 극성 표면적
- 90.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 1,040
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Polyether antibiotics [PK09]
물리화학적 성질
- 끓는 점
- 660.7 · 660.7±55.0 °C(Predicted)
- 밀도
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C,protect · Store at -20°C,protect from light
- 용해도
- DMF: soluble; DMSO: soluble; Ethanol: soluble; Methanol: soluble
- 물리적 상태
- 고체
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