Basic information
- CAS
83327-21-3- Standard SMILES
COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12- InChIKey
IIAGSABLXRZUSE-UFRBAHOGSA-N- Molecular formula
- C17H22N2O10S2
- Average molar mass
- 478.5 g/mol
- Monoisotopic mass
- 478.07158725
Overview
4-methoxyglucobrassicin has been reported in Capparis spinosa with data available.
Names & identifiers
- Preferred name
- 4-Methoxyglucobrassicin
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
- English name
- 4-Methoxyglucobrassicin
- Molecular formula
- C17H22N2O10S2
- Molecular weight
- 478.5
Names & synonyms
4-Methoxyglucobrassicin83327-21-3DTXSID901003296[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioateCHEBI:1890((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioateRefChem:912651DTXCID301772714C08423AC1LCV7G
Show more names
4-Moimg4-Methoxyglucobrassin4-methoxyglucobrassicin(1-)((Z)-(2-(4-methoxy-1H-indol-3-yl)4-Methoxyglucobrassicin potassiumN-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE4-methoxy-3-indolylmethyl glucosinolate4-Methoxy-3-indolylmethylglucosinolate K-salt from Brassica oleracea
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 733
Physicochemical properties
- Density
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- pka
- 12.81 · 12.81±0.70(Predicted)
Chemistry & industry
Applications
Uses4-Methoxyglucobrassicin is a naturally occurring substance found in broccoli and was shown to inhibit viability of human bladder cancer cell and reduce tumor within xenografted mouse model.
Suppliers25 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
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安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
BOC Sciences16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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