Summary

IMPPAT Phytochemical identifier: IMPHY005339

Phytochemical name: Anolobine

Synonymous chemical names:
analobine, anolobine

External chemical identifiers:
CID:164710, ChEMBL:CHEMBL257746, ChEBI:2742

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Chemical structure information

SMILES:
Oc1ccc2-c3c4[C@@H](Cc2c1)NCCc4cc1c3OCO1

InChI:
InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1

InChIKey:
LTSPCGWFQLHECP-CYBMUJFWSA-N

DeepSMILES:
Occcc-cc[C@@H]Cc6c%10)))NCCc6ccc%10OCO5

Functional groups:
CNC, c1cOCO1, cO

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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

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.133

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Chemical structure download