Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
InChIKey: ZGVSETXHNHBTRK-UDJLNJFBSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1
Scaffold Graph/Node level: C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C5CC5C4CC4CCCCN45)C3)C2OC2CCCCO2)OC1
Scaffold Graph level: C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7CCCCC7C6CC54)C3)C2CC2CCCCC2)CC1
Functional groups: CC=C(C)C; CN(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC

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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 glycosides
NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Steroidal alkaloids

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Synonymous chemical names:
alpha-solanine, solatunine, α-solanine

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External chemical identifiers:
CID:9549171; ChEMBL:CHEMBL1392894; ChEBI:9188; ZINC:ZINC000254003405; MolPort-003-939-301

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Chemical structure download