Summary

IMPPAT Phytochemical identifier: IMPHY012549

Phytochemical name: Codonopsine

Synonymous chemical names:
codonopsine

External chemical identifiers:
CID:442631, ChEMBL:CHEMBL4572262, ChEBI:3805

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Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)C)O

InChI:
InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1

InChIKey:
WCNPJVPXLWJQIR-HKSFMPNISA-N

DeepSMILES:
COcccccc6OC)))))[C@@H][C@@H]O)[C@@H][C@H]N5C))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCN2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCN2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolidines

ClassyFire Subclass: Phenylpyrrolidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolidine alkaloids

NP-Likeness score: 0.905

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Chemical structure download