Brassinin
PubChem CID: 3035211
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| Compound Synonyms | Brassinin, 105748-59-2, Brassinine, Brassinin, 1, Methyl (1H-indol-3-ylmethyl)carbamodithioate, methyl N-(1H-indol-3-ylmethyl)carbamodithioate, J2IBO1B8VH, CHEBI:38119, methyl ((1H-indol-3-yl)methyl)carbamodithioate, Carbamodithioic acid, (1H-indol-3-ylmethyl)-, methyl ester, methyl (1H-indol-3-ylmethyl)dithiocarbamate, methyl (1H-indol-3-yl)methylcarbamodithioate, N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide, Brassinin?, CCRIS 7485, N-(1H-Indol-3-ylmethyl)carbamodithioic Acid Methyl Ester, Brassinine, , UNII-J2IBO1B8VH, UPCMLD-DP058, SCHEMBL849773, CHEMBL373777, Brassinin, >=98% (HPLC), UPCMLD-DP058:001, BDBM24813, DTXSID30909714, BCP33962, AKOS030255507, CCG-208623, SMP2_000288, NCGC00161625-01, NCGC00161625-02, AS-56125, DA-71712, HY-111334, CS-0034997, G78429, methyl N-(1H-indol-3-ylmethyl)-carbamodithioate, SR-05000002163, Methyl (1H-indol-3-ylmethyl)carbamodithioate, 9CI, SR-05000002163-2, Q27117380, 1H-(Indol-3-ylmethyl)-dithiocarbamic acid,methyl ester, Brassinine, Methyl (1H-indol-3-ylmethyl)carbamodithioate, N-[(1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide, Carbamodithioic acid,N-(1H-indol-3-ylmethyl)-,methyl ester, Methyl hydrogen [(1H-indol-3-yl)methyl]carbonodithioimidate, CARBAMODITHIOIC ACID, N-(1H-INDOL-3-YLMETHYL)-, METHYL ESTER |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CSC=S)NCcc[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis)(Cruciferae) heads inoculated with Pseudomonas cichorii. Brassinin is found in cauliflower, chinese cabbage, and brassicas. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl N-(1H-indol-3-ylmethyl)carbamodithioate |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2S2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | QYKQWFZDEDFELK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Brassinin, 1, Brassinine, Carbamodithioic acid, (1H-indol-3-ylmethyl)-, methyl ester, methyl (1H-indol-3-ylmethyl)carbamodithioate, Methyl (1H-indol-3-ylmethyl)carbamodithioate, 9CI, methyl (1H-indol-3-ylmethyl)dithiocarbamate, Methyl (1H-indol-3-ylmethyl)dithiocarbamic acid, Methyl (1H-indol-3-ylmethyl)dithiocarbamate, Methyl (1H-indol-3-ylmethyl)carbamodithioate, Methyl (1H-indol-3-ylmethyl)carbamodithioate, 9ci, brassinin |
| Substituent Name | Indole, Aralkylamine, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Dithiocarbamic acid ester, Pyrrole, Thiocarbonic acid derivative, Azacycle, Sulfenyl compound, Thioether, Hydrocarbon derivative, Organosulfur compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CNC(=S)SC, c[nH]c |
| Compound Name | Brassinin |
| Kingdom | Organic compounds |
| Exact Mass | 236.044 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.044 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) |
| Smiles | CSC(=S)NCC1=CNC2=CC=CC=C21 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15202903 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all