Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003017

Phytochemical name: (S)-Scoulerine

Synonymous chemical names:
(-)scoulerine, (-)-scoulerine, (s)-scoulerine, scoulerine, aequaline, Scoulerine

External chemical identifiers:
CID:CID_439654, ChEMBL:CHEMBL1235966, ChEBI:CHEBI:17129, ZINC:ZINC000028465419, SureChEMBL:SCHEMBL679505, MolPort-046-153-752

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Chemical structure information

SMILES:
COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC

InChI:
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

InChIKey:
KNWVMRVOBAFFMH-HNNXBMFYSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))CccC6)cO)ccc6))OC

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS069305, MSBNK-RIKEN_ReSpect-PS069304, MSBNK-RIKEN_ReSpect-PS069306, MSBNK-RIKEN_ReSpect-PS069302, MSBNK-RIKEN_ReSpect-PS069301, MSBNK-RIKEN_ReSpect-PS069303

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.261

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Chemical structure download