Summary

IMPPAT Phytochemical identifier: IMPHY004091

Phytochemical name: Methoxybrassinin

Synonymous chemical names:
methoxybrassinin

External chemical identifiers:
CID:3037463, ChEMBL:CHEMBL2442575, ChEBI:6841, SureChEMBL:SCHEMBL20138481

---

Chemical structure information

SMILES:
CSC(=S)NCc1cn(c2c1cccc2)OC

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)

InChIKey:
KFZBENSULWNJKD-UHFFFAOYSA-N

DeepSMILES:
CSC=S)NCccncc5cccc6))))))OC

Functional groups:
CNC(=S)SC, cn(c)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.365

---

Chemical structure download