Summary

IMPPAT Phytochemical identifier: IMPHY004366

Phytochemical name: Annocherine B

Synonymous chemical names:
annocherine b

External chemical identifiers:
CID:5319094, ChEBI:174974, ZINC:ZINC000013365909

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Chemical structure information

SMILES:
CO[C@H](c1nccc2c1cc(O)c(c2)OC)c1ccc(cc1)O

InChI:
InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1

InChIKey:
UGPTYMLHEHFVJS-SFHVURJKSA-N

DeepSMILES:
CO[C@H]cncccc6ccO)cc6)OC)))))))))))cccccc6))O

Functional groups:
COC, cO, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2nccc3ccccc23)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.732

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Chemical structure download