Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012841

Phytochemical name: 1,2,8-Trimethoxy-6-methyl-9H-carbazole

Synonymous chemical names:
murrayastine

External chemical identifiers:
CID:CID_59053143, ChEMBL:CHEMBL4076427, ZINC:ZINC000014822167

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Chemical structure information

SMILES:
COc1ccc2c(c1OC)[nH]c1c2cc(cc1OC)C

InChI:
InChI=1S/C16H17NO3/c1-9-7-11-10-5-6-12(18-2)16(20-4)15(10)17-14(11)13(8-9)19-3/h5-8,17H,1-4H3

InChIKey:
OLQWUZUMRBBFFC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))[nH]cc5cccc6OC))))C

Functional groups:
cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCCCC12

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: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 0.442

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Chemical structure download