Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006360

Phytochemical name: Solasodine

Synonymous chemical names:
alpha-solanigrine, solasodin, Solasodine, solasodine

External chemical identifiers:
CID:CID_442985, ChEMBL:CHEMBL518252, ChEBI:CHEBI:9190, ZINC:ZINC000008214722, FDASRS:L40Y453Y96, SureChEMBL:SCHEMBL456185, MolPort-002-512-451

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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=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey:
KWVISVAMQJWJSZ-VKROHFNGSA-N

DeepSMILES:
C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C

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

Link to spectral information:
MSBNK-NaToxAq-NA003534, MSBNK-NaToxAq-NA003535, MSBNK-NaToxAq-NA003536, MSBNK-NaToxAq-NA003537, MSBNK-NaToxAq-NA003538, MSBNK-RIKEN_ReSpect-PS087304, MSBNK-RIKEN_ReSpect-PS087302, MSBNK-RIKEN_ReSpect-PS087303, MSBNK-NaToxAq-NA003173, MSBNK-RIKEN_ReSpect-PS087305, MSBNK-RIKEN_ReSpect-PS087301, MSBNK-NaToxAq-NA003172, MSBNK-RIKEN-PR100369, MSBNK-NaToxAq-NA003170, MSBNK-NaToxAq-NA003171, MSBNK-NaToxAq-NA002395, MSBNK-NaToxAq-NA002396, MSBNK-NaToxAq-NA002397, MSBNK-NaToxAq-NA002398, MSBNK-NaToxAq-NA002394, MSBNK-NaToxAq-NA002790, MSBNK-NaToxAq-NA002791, MSBNK-NaToxAq-NA002792, MSBNK-NaToxAq-NA002793, MSBNK-NaToxAq-NA003169, MSBNK-NaToxAq-NA002789

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1

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: 3.156

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Chemical structure download