Summary

IMPPAT Phytochemical identifier: IMPHY011219

Phytochemical name: gamma-Solanine

Synonymous chemical names:
γ-solanine

External chemical identifiers:
CID:20841681, FDASRS:LKD226IDCZ

---

Chemical structure information

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)O

InChI:
InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-/m0/s1

InChIKey:
IDGKMGZVTKHZDA-XTTMRYAPSA-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))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC3C4CC4C3CC3CCCCN34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6CCCCC6C5CC43)C2)CC1

---

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

NP-Likeness score: 2.555

---

Chemical structure download