Summary

IMPPAT Phytochemical identifier: IMPHY012253

Phytochemical name: Asperuloside

Synonymous chemical names:
asperuloside

External chemical identifiers:
CID:84298, ChEMBL:CHEMBL461910, ChEBI:2881, ZINC:ZINC000004098332, FDASRS:V3CFI02X39, MolPort-019-937-206

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

InChIKey:
IBIPGYWNOBGEMH-DILZHRMZSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))COC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CO, COC(C)=O, CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23

Scaffold Graph/Node level:
OC1OC2CCC3C(OC4CCCCO4)OCC1C23

Scaffold Graph level:
CC1CC2CCC3C(CC4CCCCC4)CCC1C23

---

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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.859

---

Chemical structure download