Summary

IMPPAT Phytochemical identifier: IMPHY000305

Phytochemical name: (1S,3S,8S,9R,12S,14R,16S)-16-hydroxy-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadecan-10-one

Synonymous chemical names:
paniculatine

External chemical identifiers:
CID:11087072, ZINC:ZINC000038227211

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Chemical structure information

SMILES:
C[C@H]1C[C@H](O)[C@]23[C@@H](C1)CC(=O)[C@@H]3[C@@H]1[C@H](C2)CN(CC1)C

InChI:
InChI=1S/C17H27NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h10-13,15-16,20H,3-9H2,1-2H3/t10-,11-,12+,13+,15+,16+,17-/m1/s1

InChIKey:
FXQAQYFSGHGITP-QPLXWKHQSA-N

DeepSMILES:
C[C@H]C[C@H]O)[C@@][C@@H]C6)CC=O)[C@@H]5[C@@H][C@H]C8)CNCC6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC23CC2CNCCC2C13

Scaffold Graph/Node level:
OC1CC2CCCCC23CC2CNCCC2C13

Scaffold Graph level:
CC1CC2CCCCC23CC2CCCCC2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Lysine alkaloids, Pseudoalkaloids

NP-Likeness score: 2.172

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Chemical structure download