Summary

IMPPAT Phytochemical identifier: IMPHY000118

Phytochemical name: Artabotnaine B

Synonymous chemical names:
artabonatine b

External chemical identifiers:
CID:10614948, ChEMBL:CHEMBL458523, ZINC:ZINC000015265647

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Chemical structure information

SMILES:
COc1c2OCOc2c2-c3ccccc3[C@H]([C@@H]3c2c1CCN3)O

InChI:
InChI=1S/C18H17NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-5,14-15,19-20H,6-8H2,1H3/t14-,15+/m0/s1

InChIKey:
INJOIUDEEULGCE-LSDHHAIUSA-N

DeepSMILES:
COccOCOc5c-cccccc6[C@H][C@@H]c%10c%17CCN6))))))O

Functional groups:
CNC, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

ClassyFire Subclass: Hydroxy-7-aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.765

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Chemical structure download