Summary

IMPPAT Phytochemical identifier: IMPHY001924

Phytochemical name: (-)-Dioxibrassinin

Synonymous chemical names:
(-)-dioxibrassinin, dioxibrassinin

External chemical identifiers:
CID:11807698, ChEBI:173897, SureChEMBL:SCHEMBL16377153

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Chemical structure information

SMILES:
CSC(=S)NCC1(O)C(=O)Nc2c1cccc2

InChI:
InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)

InChIKey:
DXLDPLVGKCAHPY-UHFFFAOYSA-N

DeepSMILES:
CSC=S)NCCO)C=O)Ncc5cccc6

Functional groups:
CNC(=S)SC, CO, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2N1

Scaffold Graph/Node level:
OC1CC2CCCCC2N1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple oxindole alkaloids

NP-Likeness score: -0.082

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Chemical structure download