Summary

IMPPAT Phytochemical identifier: IMPHY009722

Phytochemical name: Pallidine

Synonymous chemical names:
pallidine

External chemical identifiers:
CID:12313923, ChEMBL:CHEMBL4468022

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Chemical structure information

SMILES:
COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3cc(OC)c(c1)O)C

InChI:
InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m0/s1

InChIKey:
FBCNBECEGOCMPI-LIRRHRJNSA-N

DeepSMILES:
COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8ccOC))cc6)O))))))))C

Functional groups:
CN(C)C, COC1=CCC(C)=CC1=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CCNC(Cc4ccccc42)C3=C1

Scaffold Graph/Node level:
OC1CCC23CCNC(CC4CCCCC42)C3C1

Scaffold Graph level:
CC1CCC23CCCC(CC4CCCCC42)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.503

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Chemical structure download