Summary

IMPPAT Phytochemical identifier: IMPHY010923

Phytochemical name: Ocoteine

Synonymous chemical names:
(s)-ocoteine, ocoteine, thalicmine

External chemical identifiers:
CID:52499, ChEMBL:CHEMBL443099, ZINC:ZINC000001819986

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1OC)N(C)CCc4c(c1c3OCO1)OC

InChI:
InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1

InChIKey:
XEZKWYLHAOYOCL-AWEZNQCLSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10OC))))))NC)CCc6ccc%10OCO5)))))OC

Functional groups:
CN(C)C, c1cOCO1, 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: 1.497

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Chemical structure download