Summary
IMPPAT Phytochemical identifier: IMPHY006585
Phytochemical name: l-Stepholidine
Synonymous chemical names:(-)-stepholidine, (-)stepholidine, stepholidine, stepholidine [(-)2,10-dihydroxy-3,9-dimethoxytetrahydroprotoberberine]
External chemical identifiers:CID:6917970, ChEMBL:CHEMBL487387, ZINC:ZINC000022066528, FDASRS:0UPX3E69W8, SureChEMBL:SCHEMBL10001966, MolPort-020-005-719
Chemical structure information
SMILES:
COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OInChI:
InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1InChIKey:
JKPISQIIWUONPB-HNNXBMFYSA-NDeepSMILES:
COcccCCN[C@H]c6cc%10O))))CccC6)cOC))ccc6))OFunctional 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: 1.433
Chemical structure download