Dehydro-4-methoxycyclobrassinin
PubChem CID: 10332932
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| Compound Synonyms | Dehydro-4-methoxycyclobrassinin, 5-Methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole, 154933-74-1, 5-methoxy-2-(methylthio)-1,3-thiazino[6,5-b)indole, 4-Methoxydehydrocyclobrassinin, Q6RB5H9D28, CHEBI:169362, DTXSID101227701, 1,3-Thiazino[6,5-b]indole, 5-methoxy-2-(methylthio)-, 5-methoxy-2-methylsulanyl-[1,3]thiazino[6,5-b]indole, 5-methoxy-2-methylsulfanyl-[1,3]thiazino[6,5-b]indole, 5-methoxy-2-(methylsulfanyl)-[1,3]thiazino[6,5-b]indole |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Deep Smiles | COcccccc6c-cn5)scnc6))SC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from roots of the turnip Brassica campestris sspecies rapa (Cruciferae) inoculated with Pseudomonas cichorii. Dehydro-4-methoxycyclobrassinin is found in brassicas and root vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1SCNCC12 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methoxy-2-methylsulfanyl-[1,3]thiazino[6,5-b]indole |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10N2OS2 |
| Scaffold Graph Node Bond Level | c1ccc2c3cncsc-3nc2c1 |
| Inchi Key | JDYSKRAQSOYTDY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Dehydro-4-methoxycyclobrassinin, 5-Methoxy-2-(methylsulphanyl)-[1,3]thiazino[6,5-b]indole, 5-methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole,9cis |
| Substituent Name | Indole, Anisole, Alkylarylthioether, Alkyl aryl ether, Benzenoid, Heteroaromatic compound, Pyrrole, Azacycle, Sulfenyl compound, Thioether, Ether, Hydrocarbon derivative, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, cSC, cnc, csc |
| Compound Name | Dehydro-4-methoxycyclobrassinin |
| Kingdom | Organic compounds |
| Exact Mass | 262.023 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.023 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.4 |
| 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/C12H10N2OS2/c1-15-9-5-3-4-8-10(9)7-6-13-12(16-2)17-11(7)14-8/h3-6H,1-2H3 |
| Smiles | COC1=CC=CC2=C1C3=CN=C(SC3=N2)SC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indoles |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729