Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006685

Phytochemical name: Laudanosine

Synonymous chemical names:
(s)-laudanosine, (+) laudanosin, laudanosine, Laudanosine, (-) laudanosin, (+) laudanosine

External chemical identifiers:
CID:CID_15548, ChEMBL:CHEMBL1407, ChEBI:CHEBI:91599, SureChEMBL:SCHEMBL466529, MolPort-001-728-151

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Chemical structure information

SMILES:
COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3

InChIKey:
KGPAYJZAMGEDIQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))CCNC)CCcc6ccOC))cc6)OC

Functional groups:
cOC, CN(C)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA03262, MSBNK-Washington_State_Univ-BML81577, MSBNK-Washington_State_Univ-BML81575, MSBNK-Washington_State_Univ-BML00124, MSBNK-Washington_State_Univ-BML00112, MSBNK-Washington_State_Univ-BML00100, MSBNK-RIKEN_NPDepo-NGA03264, MSBNK-RIKEN_NPDepo-NGA03263, MSBNK-RIKEN_NPDepo-NGA03261, MSBNK-IPB_Halle-PB005881, MSBNK-MPI_for_Chemical_Ecology-CE000010, MSBNK-MPI_for_Chemical_Ecology-CE000009, MSBNK-MPI_for_Chemical_Ecology-CE000008, MSBNK-MPI_for_Chemical_Ecology-CE000007, MSBNK-MPI_for_Chemical_Ecology-CE000006, MSBNK-IPB_Halle-PB005882, MSBNK-IPB_Halle-PB005864, MSBNK-RIKEN_NPDepo-CB000115

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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: 0.61

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Chemical structure download