Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006361

Phytochemical name: Tomatidine

Synonymous chemical names:
Tomatidine, tomatidine

External chemical identifiers:
CID:CID_65576, ChEMBL:CHEMBL2165711, ChEBI:CHEBI:9629, ZINC:ZINC000008143640, FDASRS:2B73S48786, SureChEMBL:SCHEMBL335093, MolPort-006-110-228

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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)C

InChI:
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/s1

InChIKey:
XYNPYHXGMWJBLV-VXPJTDKGSA-N

DeepSMILES:
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))))))))))C

Functional groups:
CN[C@](C)(C)OC, CO

Link to spectral information:
MSBNK-NaToxAq-NA001871, MSBNK-NaToxAq-NA001748, MSBNK-NaToxAq-NA001747, MSBNK-NaToxAq-NA001746, MSBNK-NaToxAq-NA001744, MSBNK-NaToxAq-NA001638, MSBNK-NaToxAq-NA001637, MSBNK-NaToxAq-NA001636, MSBNK-NaToxAq-NA001872, MSBNK-NaToxAq-NA001745, MSBNK-NaToxAq-NA001873, MSBNK-NaToxAq-NA001993, MSBNK-NaToxAq-NA001875, MSBNK-NaToxAq-NA001989, MSBNK-NaToxAq-NA001990, MSBNK-NaToxAq-NA001991, MSBNK-NaToxAq-NA001992, MSBNK-NaToxAq-NA002130, MSBNK-NaToxAq-NA002131, MSBNK-NaToxAq-NA002132, MSBNK-NaToxAq-NA002133, MSBNK-NaToxAq-NA002134, MSBNK-NaToxAq-NA001635, MSBNK-NaToxAq-NA001874, MSBNK-NaToxAq-NA001623, MSBNK-NaToxAq-NA001366, MSBNK-NaToxAq-NA001492, MSBNK-NaToxAq-NA000856, MSBNK-NaToxAq-NA000857, MSBNK-NaToxAq-NA000858, MSBNK-NaToxAq-NA000859, MSBNK-NaToxAq-NA000860, MSBNK-NaToxAq-NA000983, MSBNK-NaToxAq-NA000984, MSBNK-NaToxAq-NA000985, MSBNK-NaToxAq-NA000986, MSBNK-NaToxAq-NA000987, MSBNK-NaToxAq-NA001113, MSBNK-NaToxAq-NA001112, MSBNK-NaToxAq-NA001115, MSBNK-NaToxAq-NA001116, MSBNK-NaToxAq-NA001364, MSBNK-NaToxAq-NA001365, MSBNK-NaToxAq-NA001493, MSBNK-NaToxAq-NA001367, MSBNK-NaToxAq-NA001368, MSBNK-NaToxAq-NA001489, MSBNK-NaToxAq-NA001490, MSBNK-NaToxAq-NA001491, MSBNK-NaToxAq-NA001114

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire 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

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Chemical structure download