기본 정보
- CAS
29803-94-9- 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@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C- InChIKey
LIIOJBIJVPGVGO-JZZAZZIQSA-N- 분자식
- C36H52O12
- 평균 분자량
- 676.8 g/mol
- 단동위원소 질량
- 676.34587709
개요
Cucurbitacin I 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a tertiary alpha-hydroxy ketone, a cucurbitacin, a beta-D-glucoside, a triterpenoid saponin and a monosaccharide derivative. It is functionally related to a cucurbitacin I.
이름 및 식별자
- 우선 이름
- Cucurbitacin I 2-O-Beta-D-Glucopyranoside
- IUPAC
- (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
- 영어명
- (10α,23E)-2-(β-D-Glucopyranosyloxy)-16α,20,25-trihydroxy-9β-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione
- 분자식
- C36H52O12
- 분자량
- 676.79088
이름 및 동의어
cucurbitacin I 2-O-beta-D-glucopyranosideCHEBI:68917(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione(8S,9R,10R,13R,14S,16R,17R)-17-((E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-16-hydroxy-4,4,9,13,14-pentamethyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthrene-3,11-dioneRefChem:108232229803-94-9Cucurbitacine I glucosideCucurbitacine-I-glucosidebeta-Glucoside de LA cucurbitacine (I)(10alpha,23E)-2-(beta-D-Glucopyranosyloxy)-16alpha,20,25-trihydroxy-9beta-methyl-19-norlanosta-1,5,23-triene-3,11,22-trioneCucurbitacin I-2-O-beta-D-glucopyranosideCompound NP-002365
이름 더 보기
Cucurbitacin I 2-glucoside2-O-β-D-Glucopyranosylcucurbitacin I
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 211 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,460
물리화학적 성질
- 끓는 점
- 868.3 · 868.3±65.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.65 · 12.65±0.29(Predicted)
화학 및 산업
공급사8 곳
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
成都昂赛思生物科技有限公司13518187787 · [email protected]
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