Summary

IMPPAT Phytochemical identifier: IMPHY012539

Phytochemical name: (-)-Armepavine

Synonymous chemical names:
armepavine

External chemical identifiers:
CID:442169, ChEMBL:CHEMBL1186510, ChEBI:2826, ZINC:ZINC000000044851, FDASRS:RE6Z59021R, MolPort-001-728-132

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)O)C

InChI:
InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1

InChIKey:
ZBKFZIUKXTWQTP-QGZVFWFLSA-N

DeepSMILES:
COcccccc6OC))))CCN[C@@H]6Ccccccc6))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)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, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.89

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Chemical structure download