Camalexin
PubChem CID: 636970
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| Compound Synonyms | Camalexin, 135531-86-1, 3-(1,3-thiazol-2-yl)-1H-indole, 2-(1H-indol-3-yl)-1,3-thiazole, 3-(thiazol-2-yl)indole, 3-thiazol-2'-yl-indole, CHEBI:22990, 1H-indole, 3-(2-thiazolyl)-, 2-(3-Indolyl)thiazole, (2z)-2-Indol-3-Ylidene-3h-1,3-Thiazole, 3-thiazol-2'-ylindole, 3-(2-Thiazolyl)-1H-indole, Camalexin?, 3-(2-thiazolyl)indole, 3-thiazol-2-yl-1H-indole, SCHEMBL343413, CHEMBL239716, QY3Z69LA99, 3-(Thiazol-2-yl)-1H-indole, Camalexin, >=98% (HPLC), DTXSID901032122, BCP33171, NSC804228, AKOS030257626, NSC-804228, AS-16652, DA-62018, HY-119502, CS-0068593, C21721, E75026, Q19903715, 7WB |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC2C1CCCC1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | ccscn5)cc[nH]cc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from the leaves of Camelina sativa (false flax) infected by the fungus Alternaria brassicae. Camalexin is found in fats and oils. |
| Scaffold Graph Node Level | C1CCC2C(C1)NCC2C1NCCS1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1H-indol-3-yl)-1,3-thiazole |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8N2S |
| Scaffold Graph Node Bond Level | c1ccc2c(-c3nccs3)c[nH]c2c1 |
| Inchi Key | IYODIJVWGPRBGQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2-(3-Indolyl)thiazole, 3-Thiazol-2'-yl-indole, Camalexin, 3-Thiazol-2'-ylindole, camalexin |
| Substituent Name | Indole, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Thiazole, Pyrrole, Azole, Azacycle, Hydrocarbon derivative, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c[nH]c, cnc, csc |
| Compound Name | Camalexin |
| Kingdom | Organic compounds |
| Exact Mass | 200.041 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.041 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.26 |
| 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/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11136235