Summary

IMPPAT Phytochemical identifier: IMPHY008505

Phytochemical name: Methoxybrassenin A

Synonymous chemical names:
methoxybrassenin a

External chemical identifiers:
CID:101618767, ZINC:ZINC000014589432

---

Chemical structure information

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

InChI:
InChI=1S/C13H16N2OS2/c1-16-15-9-10(8-14-13(17-2)18-3)11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3

InChIKey:
GQIAOJZSWXEICD-UHFFFAOYSA-N

DeepSMILES:
CSC=NCccncc5cccc6))))))OC)))))))SC

Functional groups:
CN=C(SC)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: 0.226

---

Chemical structure download