Summary

IMPPAT Phytochemical identifier: IMPHY001768

Phytochemical name: Asimilobine

Synonymous chemical names:
(-)-asimilobine, asimilobine

External chemical identifiers:
CID:160875, ChEMBL:CHEMBL469423, ChEBI:70637, ZINC:ZINC000031166315, MolPort-044-726-717

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Chemical structure information

SMILES:
COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2

InChI:
InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1

InChIKey:
NBDNEUOVIJYCGZ-CYBMUJFWSA-N

DeepSMILES:
COccO)cccc6-cccccc6C[C@H]%10NCC%14

Functional groups:
CNC, cO, cOC

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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: 1.914

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Chemical structure download