Summary

IMPPAT Phytochemical identifier: IMPHY012370

Phytochemical name: Augustine

Synonymous chemical names:
(-)-augustine, augustine

External chemical identifiers:
CID:157561, ChEMBL:CHEMBL462743

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2

InChI:
InChI=1S/C17H19NO4/c1-19-13-6-14-17(16-15(13)22-16)2-3-18(14)7-9-4-11-12(5-10(9)17)21-8-20-11/h4-5,13-16H,2-3,6-8H2,1H3/t13-,14-,15+,16+,17+/m1/s1

InChIKey:
QLRRUWXMMVXORS-NRKLIOEPSA-N

DeepSMILES:
CO[C@@H]C[C@H]NCC[C@]5[C@@H][C@H]9O3)))ccC7)cccc6)OCO5

Functional groups:
CN(C)C, COC, C[C@H]1O[C@H]1C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13

Scaffold Graph/Node level:
C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45

Scaffold Graph level:
C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Crinine- and haemanthamine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.517

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Chemical structure download