Summary

IMPPAT Phytochemical identifier: IMPHY008530

Phytochemical name: Glucobipindogulomethyloside

Synonymous chemical names:
glucobipindogulomethyloside

External chemical identifiers:
CID:101277397

---

Chemical structure information

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

InChI:
InChI=1S/C35H54O15/c1-15-24(39)25(40)27(42)30(47-15)50-29-21(13-36)49-31(28(43)26(29)41)48-17-4-7-32(2)23-19(5-8-34(32,44)11-17)35(45)9-6-18(16-10-22(38)46-14-16)33(35,3)12-20(23)37/h10,15,17-21,23-31,36-37,39-45H,4-9,11-14H2,1-3H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+/m1/s1

InChIKey:
HGQGNDFESRGFEZ-YTSXIKRZSA-N

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

Functional groups:
CC1=CC(=O)OC1, CO, CO[C@@H](C)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: 2.833

---

Chemical structure download