Summary

IMPPAT Phytochemical identifier: IMPHY007780

Phytochemical name: Bracteoline

Synonymous chemical names:
bracteoline

External chemical identifiers:
CID:133322, ChEMBL:CHEMBL1316470, ChEBI:3164, ZINC:ZINC000000898438, SureChEMBL:SCHEMBL14029497, MolPort-004-955-366

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Chemical structure information

SMILES:
COc1cc2C[C@@H]3N(C)CCc4c3c(-c2cc1O)c(O)c(c4)OC

InChI:
InChI=1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

InChIKey:
PLEOQAHCVRVCDL-ZDUSSCGKSA-N

DeepSMILES:
COcccC[C@@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.665

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Chemical structure download