Summary

IMPPAT Phytochemical identifier: IMPHY002095

Phytochemical name: Bartsioside

Synonymous chemical names:
bartsioside

External chemical identifiers:
CID:14081907

---

Chemical structure information

SMILES:
OCC1=CC[C@@H]2[C@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9+,10+,11+,12-,13+,14-,15-/m0/s1

InChIKey:
FCHJZJFIDNMNBS-DNRYLMBSSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C=COC2OC2CCCCO2)C1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

---

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: 3.167

---

Chemical structure download