Summary

IMPPAT Phytochemical identifier: IMPHY013667

Phytochemical name: Picraline

Synonymous chemical names:
picraline

External chemical identifiers:
CID:131636670, ChEBI:141938, ZINC:ZINC000238766954

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Chemical structure information

SMILES:
COC(=O)[C@]1(COC(=O)C)[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccccc1N5

InChI:
InChI=1S/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4-/t16-,18-,19-,21-,22-,23-/m0/s1

InChIKey:
DXTJMQCRVFWNBD-FTHDSKJGSA-N

DeepSMILES:
COC=O)[C@]COC=O)C))))[C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C/C)))))))cccccc6N9

Functional groups:
C/C=C(/C)C, COC(C)=O, cN[C@]12CC[C@H](O1)N(C)C2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3

Scaffold Graph/Node level:
CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3

Scaffold Graph level:
CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.596

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Chemical structure download