precursor

Showing entry for Neoglucobrassicin

Identification

PhytoHub ID
PHUB000817
Name
Neoglucobrassicin
Systematic Name
Not Available
Synonyms
  • 1-Methoxy-3-indolylmethylglucosinolate
  • 1-methoxyindol-3-ylmethyl glucosinolate
CAS Number
Not Available
Average Mass
477.48
Monoisotopic Mass
477.064310812
Chemical Formula
C17H21N2O10S2
IUPAC Name
(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
InChI Key
PKKMITFKYRCCOL-BGBDBUEZNA-M
InChI Identifier
InChI=1/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+/s2
SMILES
CON1C=C(C\C(S[[email protected]@H]2OC(CO)[[email protected]@H](O)[[email protected]](O)C2O)=N/OS([O-])(=O)=O)C2=C1C=CC=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.85e+00 g/l
LogS (ALOGPS)
-2.24
LogP (ALOGPS)
0.26
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
183.09999999999997
Refractivity
107.76939999999999
Polarizability
45.18675455861286
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.35774763095447737
pKa (strongest acidic)
-3.5205895771739484
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
N-containing compounds
Class
Glucosinolates
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Savoy cabbageVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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