Summary

IMPPAT Phytochemical identifier: IMPHY000076

Phytochemical name: Isothebaine

Synonymous chemical names:
isothebaine

External chemical identifiers:
CID:11281, ChEBI:6066, ZINC:ZINC000000174787, FDASRS:60CJ5Z6JA4, SureChEMBL:SCHEMBL554836

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c(-c2c(OC)cccc2C3)c1O)C

InChI:
InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1

InChIKey:
RQCOQZNIQLKGTN-ZDUSSCGKSA-N

DeepSMILES:
COcccCCN[C@@H]c6c-ccOC))cccc6C%10)))))))c%10O)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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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: 1.396

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Chemical structure download