Summary

IMPPAT Phytochemical identifier: IMPHY009335

Phytochemical name: Phyllantidine

Synonymous chemical names:
phyllantidine

External chemical identifiers:
CID:12314211, ChEMBL:CHEMBL398499, ZINC:ZINC000028972952

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Chemical structure information

SMILES:
O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)ON1[C@H]3CCCC1

InChI:
InChI=1S/C13H15NO3/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(11)17-10/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m1/s1

InChIKey:
CTFXYMMZXWWOFY-MDZLAQPJSA-N

DeepSMILES:
O=CC=C[C@@]O5)C[C@@H]C=C6))ON[C@H]6CCCC6

Functional groups:
CC=CC1=CC(=O)OC1, CN(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3CC2(O1)C1CCCCN1O3

Scaffold Graph/Node level:
OC1CC2CCC3CC2(O1)C1CCCCN1O3

Scaffold Graph level:
CC1CC2CCC3CC4CCCCC4C2(C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxazinanes

ClassyFire Subclass: 1,2-oxazinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 2.883

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Chemical structure download