Summary

IMPPAT Phytochemical identifier: IMPHY000113

Phytochemical name: Glucogitoroside

Synonymous chemical names:
glucogitoroside

External chemical identifiers:
CID:10628339, ZINC:ZINC000255287793

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18-,19+,20+,21-,22+,23+,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1

InChIKey:
ZTPANAJOTNUCEO-ZEXCXVLLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))O))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=CC(=O)OC1, CO, CO[C@@H](C)OC, C[C@H](OC)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.897

---

Chemical structure download