Summary

IMPPAT Phytochemical identifier: IMPHY009494

Phytochemical name: Bulbocapnine

Synonymous chemical names:
bulbocapnine

External chemical identifiers:
CID:12441, ChEMBL:CHEMBL157912, ChEBI:3211, ZINC:ZINC000000000103, FDASRS:O0TGI865QO, SureChEMBL:SCHEMBL678694

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Chemical structure information

SMILES:
COc1ccc2c(-c3c4OCOc4cc4c3[C@H](C2)N(C)CC4)c1O

InChI:
InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1

InChIKey:
LODGIKWNLDQZBM-LBPRGKRZSA-N

DeepSMILES:
COccccc-ccOCOc5ccc9[C@H]C%13)NC)CC6)))))))))))))c6O

Functional groups:
CN(C)C, c1cOCO1, cO, 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

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.739

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Chemical structure download