Molecule

neoglucobrassicin

AlkaPlorer ID: AK021333

Synonym: 'MIMG', '1-Methoxy-3-indolylmethyl glucosinolate', '1-Methoxy-3-indolylmethylglucosinolate', '1-methoxyindol-3-ylmethylglucosinolate', 'Neoglucobrassicin'

IUPAC Name: [(E)-[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

Structure

SMILES: CON1C=C(C/C(=N/OS(=O)(=O)[O-])S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C21

InChI: InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1

InChIKey: PKKMITFKYRCCOL-JMZFCNQTSA-M

Reference

Two natural indole glucosinolates from Brassicaceae

PubChem CID: 20843321

LOTUS: LTS0121699

SuperNatural Ⅲ: SN0287793-04

NPASS: NPC39392

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Persicaria tinctoria	Persicaria	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sisymbrium officinale	Sisymbrium	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anemarrhena asphodeloides	Anemarrhena	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica oleracea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica napus	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 477.49300000000017

TPSA？: 183.1

MolLogP？: -1.434399999999998

Number of H-Donors: 4

Number of H-Acceptors: 13

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT014737	C[SAH].O=S(=O)(O)O/N=C(/Cc1cn(O)c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>COn1cc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21	RXN-2161