Summary
IMPPAT Phytochemical identifier: IMPHY004137
Phytochemical name: (S)-Scoulerine
Synonymous chemical names:(-)-scoulerine, (-)scoulerine, (s)-scoulerine, aequaline, scoulerine
External chemical identifiers:CID:439654, ChEMBL:CHEMBL1235966, ChEBI:17129, ZINC:ZINC000028465419, SureChEMBL:SCHEMBL679505, MolPort-046-153-752
Chemical structure information
SMILES:
COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OCInChI:
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/s1InChIKey:
KNWVMRVOBAFFMH-HNNXBMFYSA-NDeepSMILES:
COcccCCN[C@H]c6cc%10O))))CccC6)cO)ccc6))OCFunctional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download