Neoglucobrassicin
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
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
External Links
No external links
Taxonomy as Precursor
- Family
- N-containing compounds
- Class
- Glucosinolates
- Sub-class
- Not Available
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli | Vegetables, Cabbages | Publications | Show | |
Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
Cabbage, red | Vegetables, Cabbages | Publications | Show | |
Cabbage, White | Vegetables, Cabbages | Publications | Show | |
Cauliflower | Vegetables, Cabbages | Publications | Show | |
Kale | Vegetables, Cabbages | Publications | Show | |
pak-choi | Vegetables, Cabbages | Publications | Show | |
Savoy cabbage | Vegetables, Cabbages | Publications | Show | |
Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
Turnip | Vegetables, Root vegetables | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available