Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017948

Phytochemical name: N-methylatalaphylline

Synonymous chemical names:
N-Methylatalaphylline

External chemical identifiers:
CID:CID_15286416, ChEMBL:CHEMBL4163976, ZINC:ZINC000014780661

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)cccc1O)O)C

InChI:
InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(24(29)17(22(16)27)12-10-14(3)4)23(28)15-7-6-8-18(26)20(15)25(21)5/h6-10,26-27,29H,11-12H2,1-5H3

InChIKey:
ISJBDHUGVDBULE-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cCC=CC)C))))ccc6nC)ccc6=O))cccc6O))))))))))O)))))))C

Functional groups:
CC=C(C)C, cO, cn(C)c, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 1.583

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Chemical structure download