기본 정보
- CAS
253863-19-3- 표준 SMILES
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O- InChIKey
NEQZWEXWOFPKOT-BYRRXHGESA-N- 분자식
- C19H22O7
- 평균 분자량
- 362.4 g/mol
- 단동위원소 질량
- 362.13655304
개요
5Z-7-oxozeaenol is a macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-B. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and a NF-kappaB inhibitor. It is a secondary alpha-hydroxy ketone, a macrolide, a member of phenols, an aromatic ether and a secondary alcohol.
이름 및 식별자
- 우선 이름
- (5Z)-7-Oxozeaenol
- IUPAC
- (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
- 영어명
- LL Z1640-2
- 분자식
- C19H22O7
- 분자량
- 362.37
이름 및 동의어
5Z-7-Oxozeaenol(5Z)-7-OxozeaenolLL-Z1640-2CHEBI:67559DTXSID90432058(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(14),6,12,15,17-pentaene-2,8-dioneRefChem:538339DTXCID50382888683-694-3253863-19-3CHEMBL1077979
이름 더 보기
nolC 292L 783279FR148083f 152 A15Z-7-Oxoze&ÆTAK1 inhibitor 5ZO)5Z-7-Oxozeaenol >=98% (HPLC)1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,9,10-tetrahydro-8,9,16-trihydroxy-14-methoxy-3-methyl-, (3S,5Z,8S,9S,11E)-(2E,5S,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione
LL Z1640-2LL-Z-1640-2(3s,5z,8s,9s,11e)-8,9,16-Trihydroxy-14-Methoxy-3-Methyl-3,4,9,10-Tetrahydro-1h-2-Benzoxacyclotetradecine-1,7(8h)-Dione66018-38-0(3S,5Z,8S,9S,11E)-3,4,9,10-tetrahydro-8,9,16-trihydroxy-14-methoxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dioneFR-148083FR 148083; L 783279GTPL8077
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 556
실험 및 물리화학적 성질
LogP1.64
물리화학적 성질
- 녹는점
- 171 · 171-173 °C(Solv: dichloromethane (75-09-2); hexane (110-54-3))
- 끓는 점
- 666.8 · 666.8±55.0 °C(Predicted)
- 밀도
- 1.27 · 1.270±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 10 mg/mL · DMSO: >10mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 7.32 · 7.32±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- 1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
- InChIKey
- NEQZWEXWOFPKOT-BYRRXHGESA-N
- SMILES
- COc1cc(O)c2C(=O)O[C@@H](C)CC=CC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 3507909090
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도LL Z1640-2 (5Z-7-oxozeaenol) is a cis-enone resorcylic acid lactone first reported in 1978 and later rediscovered as an irreversible and highly selective TAK 1 inhibitor. TAK1 is a MAPKKK involved in the p38 signalling cascade for pro-inflammation signals such as cytokines. LL Z1640-2 effectively prevents inflammation in animal models.
공급사34 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
Aladdin Scientific[email protected]
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孟成科技（上海）有限公司400-820-6829 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
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