Summary

IMPPAT Phytochemical identifier: IMPHY005326

Phytochemical name: Brassilexin

Synonymous chemical names:
8-hydroxy-14,16-hentriacontanedione, 8h-isothiazolo[5,4-b]indole, brassilexin

External chemical identifiers:
CID:189690

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Chemical structure information

SMILES:
[nH]1sc2-c(c1)c1c(n2)cccc1

InChI:
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,10H

InChIKey:
YPQKRKAUPLJHDT-UHFFFAOYSA-N

DeepSMILES:
[nH]sc-cc5)ccn5)cccc6

Functional groups:
c[nH]sc, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c[nH]sc-3nc2c1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1SNCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC12

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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: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -0.965

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Chemical structure download