Summary

IMPPAT Phytochemical identifier: IMPHY001729

Phytochemical name: (12S)-19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-18-ol

Synonymous chemical names:
(+)-isodomesticine, isodomesticine

External chemical identifiers:
CID:15690954, ZINC:ZINC000014612198, SureChEMBL:SCHEMBL14367903

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Chemical structure information

SMILES:
COc1c(O)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C

InChI:
InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1

InChIKey:
OGJUMNZGTZWIBO-ZDUSSCGKSA-N

DeepSMILES:
COccO)cccc6-cccOCOc5cc9C[C@@H]%13NCC%17))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4

Scaffold Graph/Node level:
C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23

Scaffold Graph level:
C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54

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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: 1.784

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Chemical structure download