Summary

IMPPAT Phytochemical identifier: IMPHY007285

Phytochemical name: (5S)-2-methylsulfanylspiro[4H-1,3-thiazole-5,3'-indole]-2'-olate

Synonymous chemical names:
spirobrassinin

External chemical identifiers:
CID:90658190

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Chemical structure information

SMILES:
CSC1=NC[C@]2(S1)C(=Nc1c2cccc1)[O-]

InChI:
InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/p-1/t11-/m1/s1

InChIKey:
FUHQSEOSBHASCH-LLVKDONJSA-M

DeepSMILES:
CSC=NC[C@]S5)C=Ncc5cccc6)))))))[O-]

Functional groups:
CSC1=NCCS1, cN=C(C)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCC2(C=Nc3ccccc32)S1

Scaffold Graph/Node level:
C1CCC2C(C1)NCC21CNCS1

Scaffold Graph level:
C1CCC2C(C1)CCC21CCCC1

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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-Likeness score: -0.209

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Chemical structure download