Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002274

Phytochemical name: picralstonine

Synonymous chemical names:
picralstonine

External chemical identifiers:
CID:CID_85473463

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Chemical structure information

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

InChI:
InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17+,19-,20-/m0/s1

InChIKey:
BDXYPHKGNUGUFG-UYIKASJQSA-N

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

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

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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: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.478

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Chemical structure download