Summary

IMPPAT Phytochemical identifier: IMPHY013958

Phytochemical name: Angustine

Synonymous chemical names:
angustine

External chemical identifiers:
CID:441983, ChEBI:2725, ZINC:ZINC000000897967, SureChEMBL:SCHEMBL2953015

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Chemical structure information

SMILES:
C=Cc1cncc2c1cc1-c3[nH]c4c(c3CCn1c2=O)cccc4

InChI:
InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2

InChIKey:
FACXQEOSOVJIPD-UHFFFAOYSA-N

DeepSMILES:
C=Cccnccc6cc-c[nH]ccc5CCn9c%13=O))))))cccc6

Functional groups:
c=O, cC=C, 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: 0.553

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Chemical structure download