Summary
IMPPAT Phytochemical identifier: IMPHY009076
Phytochemical name: Tyloindicine C
Synonymous chemical names:tyloindicine c
External chemical identifiers:CID:101833781
Chemical structure information
SMILES:
COc1cc2c3CN4CCCC4[C@H](c3c3c(c2cc1O)c(O)c(cc3)OC)CInChI:
InChI=1S/C23H25NO4/c1-12-17-5-4-8-24(17)11-16-14-10-20(28-3)18(25)9-15(14)22-13(21(12)16)6-7-19(27-2)23(22)26/h6-7,9-10,12,17,25-26H,4-5,8,11H2,1-3H3/t12-,17?/m1/s1InChIKey:
ASWCGGYYDPIGTF-MTATWXBHSA-NDeepSMILES:
COccccCNCCCC5[C@H]c9ccc%13cc%17O))))cO)ccc6))OC)))))))CFunctional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21Scaffold Graph level:
C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Phenanthrenes and derivatives
ClassyFire Subclass: Phenanthroindolizidines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids, Tyrosine alkaloids
NP Classifier Class: Indolizidine alkaloids, Isoquinoline alkaloids
NP-Likeness score: 1.221
Chemical structure download