Summary

IMPPAT Phytochemical identifier: IMPHY008715

Phytochemical name: Germerine

Synonymous chemical names:
germerine

External chemical identifiers:
CID:91800232, ZINC:ZINC000255221450

---

Chemical structure information

SMILES:
CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C

InChI:
InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37+/m0/s1

InChIKey:
JOBMMOBXVRRLOS-BZMUIYTCSA-N

DeepSMILES:
CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]O)C[C@H][C@][C@]6C9)O[C@@]5O)[C@H]CC7))OC=O)[C@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph/Node level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1

---

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

---

Chemical structure download