Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003690

Phytochemical name: Isopiline

Synonymous chemical names:
isopiline, Isopiline

External chemical identifiers:
CID:CID_13891896, ChEMBL:CHEMBL508011, ZINC:ZINC000014775234

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Chemical structure information

SMILES:
COc1c(O)c2-c3ccccc3C[C@@H]3c2c(c1OC)CCN3

InChI:
InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1

InChIKey:
XLXSXOHBVGWKMT-CYBMUJFWSA-N

DeepSMILES:
COccO)c-cccccc6C[C@@H]c%10cc%14OC)))CCN6

Functional groups:
cOC, cO, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.747

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Chemical structure download