Summary

IMPPAT Phytochemical identifier: IMPHY009380

Phytochemical name: Changrolin

Synonymous chemical names:
changrolin

External chemical identifiers:
CID:123775, ChEMBL:CHEMBL26791, FDASRS:XCP7AVW14B, SureChEMBL:SCHEMBL6375754

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Chemical structure information

SMILES:
Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)Nc1ncnc2c1cccc2

InChI:
InChI=1S/C24H29N5O/c30-23-18(15-28-9-3-4-10-28)13-20(14-19(23)16-29-11-5-6-12-29)27-24-21-7-1-2-8-22(21)25-17-26-24/h1-2,7-8,13-14,17,30H,3-6,9-12,15-16H2,(H,25,26,27)

InChIKey:
ADFVBEOHHMMWBZ-UHFFFAOYSA-N

DeepSMILES:
OccCNCCCC5))))))cccc6CNCCCC5))))))))Ncncncc6cccc6

Functional groups:
CN(C)C, cNc, cO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(Nc3cc(CN4CCCC4)cc(CN4CCCC4)c3)ncnc2c1

Scaffold Graph/Node level:
C1CCC2C(C1)NCNC2NC1CC(CN2CCCC2)CC(CN2CCCC2)C1

Scaffold Graph level:
C1CCC(CC2CC(CC3CCCC3)CC(CC3CCCC4CCCCC43)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.86

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Chemical structure download