Summary

IMPPAT Phytochemical identifier: IMPHY005269

Phytochemical name: Cyclobrassinin

Synonymous chemical names:
cyclobrassinin

External chemical identifiers:
CID:184579, ChEMBL:CHEMBL2442561, ChEBI:174193, SureChEMBL:SCHEMBL12993646

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Chemical structure information

SMILES:
CSC1=NCc2c(S1)[nH]c1c2cccc1

InChI:
InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3

InChIKey:
MVMVWNMQGBYIDM-UHFFFAOYSA-N

DeepSMILES:
CSC=NCccS6)[nH]cc5cccc6

Functional groups:
cSC(=NC)SC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCc2c([nH]c3ccccc23)S1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1SCNCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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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: Corynanthe type

NP-Likeness score: -0.46

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Chemical structure download