Summary

IMPPAT Phytochemical identifier: IMPHY002329

Phytochemical name: Acetylfawcettiine

Synonymous chemical names:
acetylfawcettiine

Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](C)C[C@]23[C@H]4[C@@H]1C[C@H]([C@H]3CCCN2CCC4)OC(=O)C

InChI:
InChI=1S/C20H31NO4/c1-12-11-20-16-6-4-8-21(20)9-5-7-17(20)18(24-13(2)22)10-15(16)19(12)25-14(3)23/h12,15-19H,4-11H2,1-3H3/t12-,15-,16+,17+,18+,19+,20+/m0/s1

InChIKey:
DTMAAKPCEFYPNL-SNVZJSGSSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]C)C[C@@][C@H][C@@H]6C[C@H][C@H]6CCCN%10CCC%12))))))))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3CCCC24C3CCCN4C1

Scaffold Graph/Node level:
C1CC2CCC3CCCC24C3CCCN4C1

Scaffold Graph level:
C1CC2CCCC3C4CCCC23C(C1)CC4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.089

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Chemical structure download