Summary
IMPPAT Phytochemical identifier: IMPHY003083
Phytochemical name: Cyclanoline
Synonymous chemical names:cissamine, cyclanoline, cyclanoline chlorides, cyclanoline(cissamine
External chemical identifiers:CID:3082134, ChEBI:76923, ZINC:ZINC000255226625
Chemical structure information
SMILES:
COc1cc2CC[N@@+]3([C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC)CInChI:
InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1InChIKey:
LKLWVKCEYSPQHL-KKSFZXQISA-ODeepSMILES:
COcccCC[N@@+][C@H]c6cc%10O))))CccC6)cO)ccc6))OC))))))))CFunctional groups:
C[N@+](C)(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CC[NH+]1C2Scaffold 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: Protoberberine alkaloids, Isoquinoline alkaloids
NP-Likeness score: 2.014
Chemical structure download