Summary

IMPPAT Phytochemical identifier: IMPHY011364

Phytochemical name: Panicutine

Synonymous chemical names:
heterophylloidine, panicutine

External chemical identifiers:
CID:44566630, ChEMBL:CHEMBL518069, ChEBI:66726, ZINC:ZINC000040392656

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C

InChI:
InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1

InChIKey:
CKNLFSFBGRRFCB-OETVPYRWSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]C)CN[C@H][C@@]C8)[C@@H]6C=O)C[C@][C@H]6C[C@H]C=O)[C@H]%116))C=C)C6)))))))))))C

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=O, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC(=O)C4C5CCCC46C(NC5)C2C(=O)C1CC36

Scaffold Graph/Node level:
CC1CC23CC(O)C4C5CCCC46C(NC5)C2C(O)C1CC36

Scaffold Graph level:
CC1CC23CC(C)C4C5CCCC46C(CC5)C2C(C)C1CC36

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.318

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Chemical structure download