Summary

IMPPAT Phytochemical identifier: IMPHY003565

Phytochemical name: Angoline

Synonymous chemical names:
angoline

External chemical identifiers:
CID:189060, ChEMBL:CHEMBL4294195, ChEBI:2721, SureChEMBL:SCHEMBL13103356, MolPort-047-544-184

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Chemical structure information

SMILES:
COC1c2c(-c3c(N1C)c1cc4OCOc4cc1cc3)ccc(c2OC)OC

InChI:
InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3

InChIKey:
LVWAKZBZWYHYCJ-UHFFFAOYSA-N

DeepSMILES:
COCcc-ccN6C))cccOCOc5cc9cc%13)))))))))))))cccc6OC)))OC

Functional groups:
c1cOCO1, cC(OC)N(c)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Dihydrobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.14

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Chemical structure download