Cucurbitacin I
기본 정보
- CAS
2222-07-3- 표준 SMILES
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C- InChIKey
NISPVUDLMHQFRQ-MKIKIEMVSA-N- 분자식
- C30H42O7
- 평균 분자량
- 514.6 g/mol
- 단동위원소 질량
- 514.29305367
개요
Cucurbitacin I is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as an antineoplastic agent and a plant metabolite. It is a tertiary alpha-hydroxy ketone and a cucurbitacin.
이름 및 식별자
- 우선 이름
- Cucurbitacin I
- IUPAC
- (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
- 영어명
- CUCURBITACIN I
- 분자식
- C30H42O7
- 분자량
- 514.65
이름 및 동의어
Cucurbitacin I2222-07-3Elatericin BJSI-124SHQ47990PHNSC-112167NSC-521777CHEBI:3947(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dioneDTXSID501015546(8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthrene-3,11-dioneRefChem:579530
이름 더 보기
CUCURBITACIN I WITH HPLCIbamarinELATERIN BNSC 5217775-tetrahydroxy-cucurbitacine(i)Cucurbitacin I-RM
JSI124DTXCID501473809218-736-81,2-Dehydroelatericin ACucurbitacine (I)Cucurbitacin I (Standard)19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 9-methyl-2,16,20,25-tetrahydroxy-MFCD09971044
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 132 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 1,160
실험 및 물리화학적 성질
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
물리화학적 성질
- 녹는점
- 148 · 148-150°C
- 끓는 점
- 698.3 · 698.3±55.0 °C(Predicted)
- 밀도
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 22.45 mg/mL · ≥22.45 mg/mL in DMSO; insoluble in EtOH; ≥51.2 mg/mL in H2O with ultrasonic
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 8.51 · 8.51±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
- InChIKey
- NISPVUDLMHQFRQ-KUIOOTTBNA-N
- SMILES
- [C@@]12(C)CC(O)C(C(O)(C)C(=O)/C=C/C(O)(C)C)[C@@]1(C)CC(=O)[C@]1(C)C3C=C(C(=O)C(C)(C)C3=CC[C@@]21[H])O |&1:0,17,22,35,r|
- LogP
- 2.33 · 2.330 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 1 (50%)
안전 데이터
- wgk
- 3
- rtecs
- RC6200000
- ridadr
- UN 2811 6.1/PG 1
- 독성
- LD50 oral in mouse: 5mg/kg
- risk_code
- 25-28
- hazard_code
- Xi,T+
- safety_code
- 1-22-45-36/37-28
- Hazard Classifications
- Acute Tox. 1 Oral
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
추가 설명
정의ChEBI: Cucurbitacin I is a cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has a role as a plant metabolite and an antineoplastic agent. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…