Summary

IMPPAT Phytochemical identifier: IMPHY013615

Phytochemical name: Augustamine

Synonymous chemical names:
augustamine

External chemical identifiers:
CID:101366731

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Chemical structure information

SMILES:
CN1CC[C@]23[C@H]1CC[C@@H]1[C@H]2OC(c2c3cc3OCOc3c2)O1

InChI:
InChI=1S/C17H19NO4/c1-18-5-4-17-10-7-13-12(19-8-20-13)6-9(10)16-21-11(15(17)22-16)2-3-14(17)18/h6-7,11,14-16H,2-5,8H2,1H3/t11-,14-,15-,16?,17+/m1/s1

InChIKey:
CBTLTHNUFAXDBE-PQNNKEJUSA-N

DeepSMILES:
CNCC[C@][C@H]5CC[C@@H][C@H]6OCcc%10ccOCOc5c9)))))))))O5

Functional groups:
CN(C)C, c1cOCO1, cC1OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1C1OC4CCC5NCCC35C4O1)OCO2

Scaffold Graph/Node level:
C1CC23C(CCC4OC(OC42)C2CC4OCOC4CC23)N1

Scaffold Graph level:
C1CC2CC3C4CC5CCC6CCCC6(C5C4)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.254

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Chemical structure download