Summary

IMPPAT Phytochemical identifier: IMPHY012688

Phytochemical name: Angustoline

Synonymous chemical names:
angustoline

External chemical identifiers:
CID:3084765, SureChEMBL:SCHEMBL3130934

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Chemical structure information

SMILES:
CC(c1cncc2c1cc1-c3[nH]c4c(c3CCn1c2=O)cccc4)O

InChI:
InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3

InChIKey:
NDHJXXLIRWAMEN-UHFFFAOYSA-N

DeepSMILES:
CCccnccc6cc-c[nH]ccc5CCn9c%13=O))))))cccc6))))))))))))))))O

Functional groups:
CO, c=O, c[nH]c, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1C2CNCCC2CC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.473

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Chemical structure download