Summary

IMPPAT Phytochemical identifier: IMPHY010813

Phytochemical name: Thevetioside F

Synonymous chemical names:
thevetioside f

External chemical identifiers:
CID:101632329

---

Chemical structure information

SMILES:
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C43H66O18/c1-18-23(20-12-28(45)55-16-20)9-11-43(53)24-7-6-21-13-22(8-10-41(21,3)25(24)14-42(18,43)4)58-40-35(52)37(54-5)36(19(2)57-40)61-39-34(51)32(49)30(47)27(60-39)17-56-38-33(50)31(48)29(46)26(15-44)59-38/h12,19,21-27,29-40,44,46-53H,1,6-11,13-17H2,2-5H3/t19-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-/m0/s1

InChIKey:
ZPOOCUOWVNBUQV-MWLZASPQSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC21

Scaffold Graph/Node level:
CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC12

Scaffold Graph level:
CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CC5CCC43)C2C)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.3

---

Chemical structure download