Summary
IMPPAT Phytochemical identifier: IMPHY004110
Phytochemical name: Tomatidine
Synonymous chemical names:tomatidine
External chemical identifiers:CID:65576, ChEMBL:CHEMBL2165711, ChEBI:9629, ZINC:ZINC000008143640, FDASRS:2B73S48786, SureChEMBL:SCHEMBL335093, MolPort-006-110-228
Chemical structure information
SMILES:
C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)CInChI:
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1InChIKey:
XYNPYHXGMWJBLV-VXPJTDKGSA-NDeepSMILES:
C[C@H]CC[C@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))CFunctional groups:
CN[C@](C)(C)OC, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal alkaloids
NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Steroidal alkaloids
NP-Likeness score: 2.886
Chemical structure download