Summary

IMPPAT Phytochemical identifier: IMPHY001225

Phytochemical name: Dehydro-4-methoxycyclobrassinin

Synonymous chemical names:
5-methoxy-2-(methylthio)-1,3-thiazino[6,5-b]indole,9cis

External chemical identifiers:
CID:10332932, ChEBI:169362, ZINC:ZINC000014589709

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Chemical structure information

SMILES:
COc1cccc2c1c1-c(n2)sc(nc1)SC

InChI:
InChI=1S/C12H10N2OS2/c1-15-9-5-3-4-8-10(9)7-6-13-12(16-2)17-11(7)14-8/h3-6H,1-2H3

InChIKey:
JDYSKRAQSOYTDY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6c-cn5)scnc6))SC

Functional groups:
cOC, cSC, cnc, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3cncsc-3nc2c1

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-Likeness score: -1.184

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Chemical structure download