Summary

IMPPAT Phytochemical identifier: IMPHY005651

Phytochemical name: Codamine

Synonymous chemical names:
codamine

External chemical identifiers:
CID:20056510, ChEMBL:CHEMBL251624, ChEBI:145336, ZINC:ZINC000001715842, FDASRS:392KD8X3P8, SureChEMBL:SCHEMBL15696578

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Chemical structure information

SMILES:
COc1cc2CCN([C@H](c2cc1O)Cc1ccc(c(c1)OC)OC)C

InChI:
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

InChIKey:
OKORHWXYDBSYNO-INIZCTEOSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))Ccccccc6)OC)))OC))))))))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: 0.928

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Chemical structure download