Methoxybrassinin
PubChem CID: 3037463
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| Compound Synonyms | Methoxybrassinin, 105748-60-5, 1-METHOXYBRASSININ, methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate, CHEBI:6841, Methyl ((1-methoxy-1H-indol-3-yl)methyl)carbamodithioate, Carbamodithioic acid, N-[(1-methoxy-1H-indol-3-yl)methyl]-, methyl ester, N-Methoxybrassinin, starbld0003742, C08506, CHEMBL2442575, SCHEMBL20138481, DTXSID90909715, AKOS040748910, Carbamodithioic acid, ((1-methoxy-1H-indol-3-yl)methyl)-, methyl ester, Q27107341, N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide, Methyl hydrogen [(1-methoxy-1H-indol-3-yl)methyl]carbonodithioimidate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CSC=S)NCccncc5cccc6))))))OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14N2OS2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFZBENSULWNJKD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.309 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.99 |
| Synonyms | methoxybrassinin |
| Esol Class | Soluble |
| Functional Groups | CNC(=S)SC, cn(c)OC |
| Compound Name | Methoxybrassinin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.055 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.055 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.4 |
| 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 |
| Esol | -3.824388905882352 |
| Inchi | InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) |
| Smiles | CON1C=C(C2=CC=CC=C21)CNC(=S)SC |
| Nring | 2.0 |
| 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 Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all