Summary

IMPPAT Phytochemical identifier: IMPHY010219

Phytochemical name: Solasurine

Synonymous chemical names:
solasodino-l-rhamnosyl-β-d-glucoside (solasurine), solasurine

External chemical identifiers:
CID:182630

---

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@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)O)C

InChI:
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-33(45)34(29(41)20(3)48-36)47-17-27-30(42)31(43)32(44)35(46)50-27/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1

InChIKey:
SGEKLQMLYWFVFY-VAVRQHLYSA-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@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O))))))))O)))))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CC(OCC4CCCCO4)CCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CC(OCC7CCCCO7)CCO6)CC5CCC34)O2)NC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)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: 2.818

---

Chemical structure download