Summary

IMPPAT Phytochemical identifier: IMPHY012430

Phytochemical name: Assamicadine

Synonymous chemical names:
assamicadine

External chemical identifiers:
CID:182761

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Chemical structure information

SMILES:
OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C

InChI:
InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3

InChIKey:
ZUGXHQOKJKNPFK-UHFFFAOYSA-N

DeepSMILES:
OCCCNC5C=CC5))COC=O)CC)CC)OC=O)C5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(C(=O)OCC2=CCN3CCCC23)CO1

Scaffold Graph/Node level:
OC1CC(C(O)OCC2CCN3CCCC23)CO1

Scaffold Graph level:
CC1CCC(C(C)CCC2CCC3CCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.215

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Chemical structure download