Summary

IMPPAT Phytochemical identifier: IMPHY005262

Phytochemical name: Domesticine

Synonymous chemical names:
domesticine

External chemical identifiers:
CID:164611, ChEMBL:CHEMBL1808240, FDASRS:96P7649HX8

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c(-c2cc4OCOc4cc2C3)c1O)C

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

InChIKey:
ZMNSHBTYBQNBPV-ZDUSSCGKSA-N

DeepSMILES:
COcccCCN[C@@H]c6c-cccOCOc5cc9C%13))))))))))c%10O)))))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: 1.594

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Chemical structure download