Summary

IMPPAT Phytochemical identifier: IMPHY005103

Phytochemical name: Tembetarine

Synonymous chemical names:
tembetarine

External chemical identifiers:
CID:167718, ChEBI:134199, ZINC:ZINC000000345847

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Chemical structure information

SMILES:
COc1ccc(cc1O)C[C@H]1c2cc(O)c(cc2CC[N+]1(C)C)OC

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

InChIKey:
ABSDACFLIMOXJY-INIZCTEOSA-O

DeepSMILES:
COcccccc6O)))C[C@H]cccO)ccc6CC[N+]%10C)C))))))OC

Functional groups:
C[N+](C)(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2[NH2+]CCc3ccccc32)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

NP-Likeness score: 1.513

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Chemical structure download