Summary

IMPPAT Phytochemical identifier: IMPHY001009

Phytochemical name: Picralinal

Synonymous chemical names:
picralinal

External chemical identifiers:
CID:46229103, ChEMBL:CHEMBL590273, ZINC:ZINC000045338460

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Chemical structure information

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

InChI:
InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1

InChIKey:
RHBAENOZUZWALZ-GGZNVOGHSA-N

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

Functional groups:
C/C=C(/C)C, CC=O, 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: 2.624

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Chemical structure download