Summary

IMPPAT Phytochemical identifier: IMPHY002275

Phytochemical name: Swertiaside

Synonymous chemical names:
swertiaside

External chemical identifiers:
CID:101285202, ZINC:ZINC000238766837

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)OC(=O)c2cccc(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H28O12/c1-9-14(33-21(31)10-3-2-4-11(25)5-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8-9,12,14-19,22-28H,6-7H2,1H3,(H,29,30)/t9-,12+,14+,15+,16+,17+,18-,19+,22-,23-/m0/s1

InChIKey:
BSMWQZICWPFTBG-IFJHVRIVSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@@H]C5)OC=O)cccccc6)O))))))))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1, cC(=O)OC, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C=COC(OC3CCCCO3)C2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCOC(OC3CCCCO3)C2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(CC3CCCCC3)C2C1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.28

---

Chemical structure download