Glucobrassicin
PubChem CID: 6602378
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| Compound Synonyms | Glucobrassicin, 3-Indolylmethyl glucosinolate, 3-IMG, Glucobrassicine, Indolylmethylglucosinolate, EA6EH0IU89, 3-Indolylmethylglucosinolate, Glucobrassicin potassium salt, indol-3-ylmethylglucosinolate, 3-INDOLEGLUCOBRASSICIN, 4356-52-9, indolylmethyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate, beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-1H-indole-3-ethanimidate), .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(N-(SULFOOXY)-1H-INDOLE-3-ETHANIMIDATE), Z-, 1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose, GLUCOPYRANOSE, 1-THIO-, 1-INDOLE-3-ACETOHYDROXIMATE NO-(HYDROGEN SULFATE), .BETA.-D-, UNII-EA6EH0IU89, CHEBI:29028, DTXSID60963046, Indolylmethyl-glucosinolate, indol-3-ylmethyl glucosinolate, 3-indolymethyl glucosinolate, 3-indolymethyl-glucosinolate, 1-S-(2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl)-1-thio-beta-D-glucopyranose, (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate, 4356-52-9 (Free acid), DTXCID601390818, 1ST157698K, Q27109856, BETA-D-GLUCOPYRANOSE, 1-THIO-, 1-(N-(SULFOOXY)-1H-INDOLE-3-ETHANIMIDATE), Z-, GLUCOPYRANOSE, 1-THIO-, 1-INDOLE-3-ACETOHYDROXIMATE NO-(HYDROGEN SULFATE), BETA-D-, 110-671-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCC2CCCCC21 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OC[C@H]O[C@@H]S/C=NOS=O)=O)O))))/Ccc[nH]cc5cccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC(CC1CNC2CCCCC12)SC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H20N2O9S2 |
| Scaffold Graph Node Bond Level | N=C(Cc1c[nH]c2ccccc12)SC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNDNWOWHUWNBCK-PIAXYHQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -3.483 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.641 |
| Synonyms | 3-indolylmethyl-glucosinolate (glucobrassicin), glucobrassicin |
| Esol Class | Soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)O)S[C@@H](C)OC, CO, c[nH]c |
| Compound Name | Glucobrassicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.061 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3315001724137936 |
| Inchi | InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10564014 - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Capparis Sepiaria (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - V - 4. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114; ISBN:9788190115162; The Unani Pharmacopoeia of India Part-1 Volume-5 - 5. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all