Summary

IMPPAT Phytochemical identifier: IMPHY001964

Phytochemical name: Acoforine

Synonymous chemical names:
acoforine

External chemical identifiers:
CID:118856031

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Chemical structure information

SMILES:
CCO[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H](C24[C@H]5[C@@H]1C[C@@H]2[C@@](CN5CC)(COC)CCC4OC)C3)OC(=O)C

InChI:
InChI=1S/C28H45NO6/c1-7-29-14-26(15-31-4)10-9-22(33-6)28-18-11-17-20(32-5)13-27(34-8-2,19(25(28)29)12-21(26)28)23(18)24(17)35-16(3)30/h17-25H,7-15H2,1-6H3/t17-,18-,19+,20+,21-,22?,23-,24+,25-,26+,27+,28?/m1/s1

InChIKey:
MBNBAHNWJUHSQR-KQQVDCOKSA-N

DeepSMILES:
CCO[C@]C[C@H]OC))[C@@H][C@@H][C@H]6[C@H]C[C@H][C@@H]%10C[C@@H]5[C@@]CN7CC))))COC)))CCC9OC)))))))))))C5)))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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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: 3.421

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Chemical structure download